[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol

C15H24O2 — CID 101461292

IUPAC[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
SMILESC[C@@H]1CO[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1
InChIInChI=1S/C15H24O2/c1-10-9-17-14-13(10)4-3-11(2)15(14)6-5-12(7-15)8-16/h7,10-11,13-14,16H,3-6,8-9H2,1-2H3/t10-,11+,13-,14+,15+/m1/s1
InChIKeyZJJLCEATKJINRL-VEESAYDSSA-N
MW236.35 g/mol
LogP2.77
Rot. Bonds1

About [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol

[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol (PubChem CID 101461292) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol.

Molecular Properties

Compound Name[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
PubChem CID101461292
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
SMILESC[C@@H]1CO[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1
InChIInChI=1S/C15H24O2/c1-10-9-17-14-13(10)4-3-11(2)15(14)6-5-12(7-15)8-16/h7,10-11,13-14,16H,3-6,8-9H2,1-2H3/t10-,11+,13-,14+,15+/m1/s1
InChIKeyZJJLCEATKJINRL-VEESAYDSSA-N
XLogP2.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol 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,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol?
The IUPAC name of [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol (CID 101461292) is [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol.
What is the SMILES notation for [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol?
The canonical SMILES for [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol is C[C@@H]1CO[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1.
What is the InChIKey of [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol?
The InChIKey is ZJJLCEATKJINRL-VEESAYDSSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-9-17-14-13(10)4-3-11(2)15(14)6-5-12(7-15)8-16/h7,10-11,13-14,16H,3-6,8-9H2,1-2H3/t10-,11+,13-,14+,15+/m1/s1.
What are the key properties of [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol?
[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol has a molecular weight of 236.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol is sourced from PubChem (CID 101461292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).