(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol

C16H24O2 — CID 163075279

IUPAC(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol
SMILESC=C1O[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)CC=C(C)[C@H]23)[C@@H]1C
InChIInChI=1S/C16H24O2/c1-9-5-6-13(17)16(4)8-7-12-10(2)11(3)18-15(12)14(9)16/h5,10,12-15,17H,3,6-8H2,1-2,4H3/t10-,12+,13-,14-,15+,16+/m1/s1
InChIKeySTIYXYABWPDGCS-PRLTYNAASA-N
MW248.37 g/mol
LogP3.28
Rot. Bonds

About (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol

(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol (PubChem CID 163075279) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol.

Molecular Properties

Compound Name(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol
PubChem CID163075279
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol
SMILESC=C1O[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)CC=C(C)[C@H]23)[C@@H]1C
InChIInChI=1S/C16H24O2/c1-9-5-6-13(17)16(4)8-7-12-10(2)11(3)18-15(12)14(9)16/h5,10,12-15,17H,3,6-8H2,1-2,4H3/t10-,12+,13-,14-,15+,16+/m1/s1
InChIKeySTIYXYABWPDGCS-PRLTYNAASA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol?
The IUPAC name of (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol (CID 163075279) is (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol.
What is the SMILES notation for (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol?
The canonical SMILES for (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol is C=C1O[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)CC=C(C)[C@H]23)[C@@H]1C.
What is the InChIKey of (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol?
The InChIKey is STIYXYABWPDGCS-PRLTYNAASA-N. The full InChI is InChI=1S/C16H24O2/c1-9-5-6-13(17)16(4)8-7-12-10(2)11(3)18-15(12)14(9)16/h5,10,12-15,17H,3,6-8H2,1-2,4H3/t10-,12+,13-,14-,15+,16+/m1/s1.
What are the key properties of (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol?
(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol has a molecular weight of 248.37 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol is sourced from PubChem (CID 163075279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).