(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione

C15H20O4 — CID 162816865

IUPAC(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@H]1O
InChIInChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-12,14,16H,1,4-5,7H2,2-3H3/b9-6-/t10-,11-,12+,14+/m0/s1
InChIKeyZSWCIGXOGJAYMQ-PNDYUTCWSA-N
MW264.32 g/mol
LogP1.78
Rot. Bonds

About (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione

(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione (PubChem CID 162816865) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione
PubChem CID162816865
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@H]1O
InChIInChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-12,14,16H,1,4-5,7H2,2-3H3/b9-6-/t10-,11-,12+,14+/m0/s1
InChIKeyZSWCIGXOGJAYMQ-PNDYUTCWSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione with MolForge

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Related Compounds

(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,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 6442708
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3R,3aS,10E,11aS)-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione
CID 162869006
[(3aS,7R,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-9-yl] acetate
CID 177483772
(3S,3aS,10E,11aS)-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162817348
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10422126
5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione?
The IUPAC name of (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione (CID 162816865) is (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione.
What is the SMILES notation for (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione?
The canonical SMILES for (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione is C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@H]1O.
What is the InChIKey of (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione?
The InChIKey is ZSWCIGXOGJAYMQ-PNDYUTCWSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-12,14,16H,1,4-5,7H2,2-3H3/b9-6-/t10-,11-,12+,14+/m0/s1.
What are the key properties of (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione?
(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione has a molecular weight of 264.32 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione is sourced from PubChem (CID 162816865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).