(5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one

C14H20O3 — CID 11593874

IUPAC(5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
SMILESC[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)C=C1COC(=O)[C@@]12C
InChIInChI=1S/C14H20O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-12,15H,3-5,7H2,1-2H3/t8-,10-,11-,12-,14-/m0/s1
InChIKeyUJQRUUVYINUIKL-QMPJVZAXSA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds

About (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one

(5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one (PubChem CID 11593874) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
PubChem CID11593874
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
SMILESC[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)C=C1COC(=O)[C@@]12C
InChIInChI=1S/C14H20O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-12,15H,3-5,7H2,1-2H3/t8-,10-,11-,12-,14-/m0/s1
InChIKeyUJQRUUVYINUIKL-QMPJVZAXSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one (CID 11593874) is (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one is C[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)C=C1COC(=O)[C@@]12C.
What is the InChIKey of (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is UJQRUUVYINUIKL-QMPJVZAXSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-12,15H,3-5,7H2,1-2H3/t8-,10-,11-,12-,14-/m0/s1.
What are the key properties of (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
(5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 11593874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).