methyl (3aR,4R,6R,7aS)-4-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-6-octoxy-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

Update Time: 2025-04-25 16:33:36

	Common Name	methyl (3aR,4R,6R,7aS)-4-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-6-octoxy-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate	English Name	methyl (3aR,4R,6R,7aS)-4-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-6-octoxy-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
	CAS NO.	N/A	Molecular Weight	509.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₆H₃₉NO₉	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	methyl (3aR,4R,6R,7aS)-4-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-6-octoxy-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

Molecular Formula	C26H39NO9
Molecular Weight	509.6
Exact Mass	509.26248182
LogP	3.20
Standard SMILES	CCCCCCCCOC1(C(=O)OC)CC2OC(=O)NC2C(C(O)C(O)COCc2ccccc2)O1
Canonical SMILES	CCCCCCCCOC1(CC2C(C(O1)C(C(COCC3=CC=CC=C3)O)O)NC(=O)O2)C(=O)OC
Isomeric SMILES	CCCCCCCCO[C@@]1(C[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](COCC3=CC=CC=C3)O)O)NC(=O)O2)C(=O)OC
Standard InChI Identifier	InChI=1S/C26H39NO9/c1-3-4-5-6-7-11-14-34-26(24(30)32-2)15-20-21(27-25(31)35-20)23(36-26)22(29)19(28)17-33-16-18-12-9-8-10-13-18/h8-10,12-13,19-23,28-29H,3-7,11,14-17H2,1-2H3,(H,27,31)/t19-,20+,21-,22-,23-,26-/m1/s1
Standard InChI Key	MBTAEVGAEVFMKI-PVLBTEPASA-N
Compound Complexity	686.00
computational chemistry	Hydrogen Bond Acceptor Count：9 Hydrogen Bond Donor Count：3 Rotatable Bond Count：16 Heavy Atom Count：36 Total Chiral Atom Count：6 Defined Chiral Atom Count：6 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：509.26248182