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

C15H24O3 — CID 10857966

IUPAC(1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O
InChIInChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1
InChIKeyVEMGLTHUTMFAFP-GGAZOKNXSA-N
MW252.35 g/mol
LogP2.08
Rot. Bonds

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

(1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol (PubChem CID 10857966) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol.

Molecular Properties

Compound Name(1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol
PubChem CID10857966
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O
InChIInChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1
InChIKeyVEMGLTHUTMFAFP-GGAZOKNXSA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol?
The IUPAC name of (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol (CID 10857966) is (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol.
What is the SMILES notation for (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol?
The canonical SMILES for (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol is CC1(C)CCC[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O.
What is the InChIKey of (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol?
The InChIKey is VEMGLTHUTMFAFP-GGAZOKNXSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1.
What are the key properties of (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol?
(1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol has a molecular weight of 252.35 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol is sourced from PubChem (CID 10857966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).