(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol

C15H22O2 — CID 132961835

IUPAC(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol
SMILESC=C1CO[C@@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H22O2/c1-10-5-4-6-12-7-13-15(16,9-14(10,12)3)11(2)8-17-13/h7,10,13,16H,2,4-6,8-9H2,1,3H3/t10-,13+,14+,15+/m0/s1
InChIKeyZBMRWWPJIKJAJU-CJYSPXJISA-N
MW234.34 g/mol
LogP2.83
Rot. Bonds

About (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol

(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol (PubChem CID 132961835) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol.

Molecular Properties

Compound Name(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol
PubChem CID132961835
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol
SMILESC=C1CO[C@@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H22O2/c1-10-5-4-6-12-7-13-15(16,9-14(10,12)3)11(2)8-17-13/h7,10,13,16H,2,4-6,8-9H2,1,3H3/t10-,13+,14+,15+/m0/s1
InChIKeyZBMRWWPJIKJAJU-CJYSPXJISA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol?
The IUPAC name of (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol (CID 132961835) is (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol.
What is the SMILES notation for (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol?
The canonical SMILES for (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol is C=C1CO[C@@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@@]12O.
What is the InChIKey of (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol?
The InChIKey is ZBMRWWPJIKJAJU-CJYSPXJISA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-6-12-7-13-15(16,9-14(10,12)3)11(2)8-17-13/h7,10,13,16H,2,4-6,8-9H2,1,3H3/t10-,13+,14+,15+/m0/s1.
What are the key properties of (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol?
(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol has a molecular weight of 234.34 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a-ol is sourced from PubChem (CID 132961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).