(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

C15H20O4 — CID 44587992

IUPAC(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILESC=C1CC[C@H](O)/C(C)=C\C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C15H20O4/c1-8-4-6-11-10(3)15(18)19-14(11)13(17)9(2)5-7-12(8)16/h4,11-14,16-17H,2-3,5-7H2,1H3/b8-4-/t11-,12-,13+,14-/m0/s1
InChIKeyOQLLMYANUCIQRY-AFGJSOHOSA-N
MW264.32 g/mol
LogP1.49
Rot. Bonds

About (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one (PubChem CID 44587992) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
PubChem CID44587992
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILESC=C1CC[C@H](O)/C(C)=C\C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C15H20O4/c1-8-4-6-11-10(3)15(18)19-14(11)13(17)9(2)5-7-12(8)16/h4,11-14,16-17H,2-3,5-7H2,1H3/b8-4-/t11-,12-,13+,14-/m0/s1
InChIKeyOQLLMYANUCIQRY-AFGJSOHOSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
The IUPAC name of (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one (CID 44587992) is (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one is C=C1CC[C@H](O)/C(C)=C\C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
The InChIKey is OQLLMYANUCIQRY-AFGJSOHOSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-6-11-10(3)15(18)19-14(11)13(17)9(2)5-7-12(8)16/h4,11-14,16-17H,2-3,5-7H2,1H3/b8-4-/t11-,12-,13+,14-/m0/s1.
What are the key properties of (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one is sourced from PubChem (CID 44587992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).