(3aS,6R,7S,7aR)-6-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-7-iodo-1-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

Update Time: 2025-04-25 16:31:57

	Common Name	(3aS,6R,7S,7aR)-6-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-7-iodo-1-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one	English Name	(3aS,6R,7S,7aR)-6-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-7-iodo-1-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
	CAS NO.	N/A	Molecular Weight	437.27
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₁₆H₂₄INO₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(3aS,6R,7S,7aR)-6-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-7-iodo-1-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

Molecular Formula	C16H24INO5
Molecular Weight	437.27
Exact Mass	437.06992
LogP	2.40
Standard SMILES	CN1C(=O)OC2COC(CC3COC4(CCCCC4)O3)C(I)C21
Canonical SMILES	CN1C2C(COC(C2I)CC3COC4(O3)CCCCC4)OC1=O
Isomeric SMILES	CN1[C@@H]2[C@@H](CO[C@@H]([C@H]2I)C[C@H]3COC4(O3)CCCCC4)OC1=O
Standard InChI Identifier	InChI=1S/C16H24INO5/c1-18-14-12(22-15(18)19)9-20-11(13(14)17)7-10-8-21-16(23-10)5-3-2-4-6-16/h10-14H,2-9H2,1H3/t10-,11+,12+,13+,14+/m0/s1
Standard InChI Key	IWMYLWQKBSGELQ-RYMFRWLXSA-N
Compound Complexity	469.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：0 Rotatable Bond Count：2 Heavy Atom Count：23 Total Chiral Atom Count：5 Defined Chiral Atom Count：5 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：437.06992