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

C15H22O3 — CID 23259348

IUPAC(3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13-,14+/m0/s1
InChIKeyRLHPCSSGTQNSJN-FOMNRLOISA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds

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

(3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 23259348) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID23259348
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13-,14+/m0/s1
InChIKeyRLHPCSSGTQNSJN-FOMNRLOISA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 23259348) is (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is RLHPCSSGTQNSJN-FOMNRLOISA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13-,14+/m0/s1.
What are the key properties of (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 23259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).