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

C15H22O4 — CID 14194092

IUPAC(3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C/C[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4-,9-6-/t10-,11-,12-,13-,14+/m0/s1
InChIKeyPQCNNCMXLJZLIA-AQKQOQQPSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds

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

(3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 14194092) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID14194092
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C/C[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4-,9-6-/t10-,11-,12-,13-,14+/m0/s1
InChIKeyPQCNNCMXLJZLIA-AQKQOQQPSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 14194092) is (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C/C[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O.
What is the InChIKey of (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is PQCNNCMXLJZLIA-AQKQOQQPSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4-,9-6-/t10-,11-,12-,13-,14+/m0/s1.
What are the key properties of (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 14194092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).