(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

C16H24O5 — CID 162857666

IUPAC(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@H](O)/C=C(/C)CC[C@@H]1O
InChIInChI=1S/C16H24O5/c1-9-4-5-12(17)10(2)7-14-15(13(18)6-9)11(8-20-3)16(19)21-14/h6,11-15,17-18H,2,4-5,7-8H2,1,3H3/b9-6-/t11-,12+,13-,14+,15+/m1/s1
InChIKeyNFYGKJDVOAYRIF-ICHWILARSA-N
MW296.36 g/mol
LogP1.20
Rot. Bonds2

About (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 162857666) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID162857666
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@H](O)/C=C(/C)CC[C@@H]1O
InChIInChI=1S/C16H24O5/c1-9-4-5-12(17)10(2)7-14-15(13(18)6-9)11(8-20-3)16(19)21-14/h6,11-15,17-18H,2,4-5,7-8H2,1,3H3/b9-6-/t11-,12+,13-,14+,15+/m1/s1
InChIKeyNFYGKJDVOAYRIF-ICHWILARSA-N
XLogP1.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one with MolForge

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Related Compounds

3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 3375214
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
(3R,3aR,4R,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ium-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 11872092
(3R,3aR,4R,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6545889
(3R,3aS,4R,9E,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ium-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 7074959
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
(3R,3aR,4S,5E,9E,11aS)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162890756
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 75053405
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid
CID 163184313

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (CID 162857666) is (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is C=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@H](O)/C=C(/C)CC[C@@H]1O.
What is the InChIKey of (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is NFYGKJDVOAYRIF-ICHWILARSA-N. The full InChI is InChI=1S/C16H24O5/c1-9-4-5-12(17)10(2)7-14-15(13(18)6-9)11(8-20-3)16(19)21-14/h6,11-15,17-18H,2,4-5,7-8H2,1,3H3/b9-6-/t11-,12+,13-,14+,15+/m1/s1.
What are the key properties of (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one has a molecular weight of 296.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 162857666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).