(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol

C10H14O2 — CID 71525224

IUPAC(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol
SMILESC=C1CO[C@H]2[C@H](O)C(C)=CC[C@@H]12
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(8)9(6)11/h3,8-11H,2,4-5H2,1H3/t8-,9+,10+/m0/s1
InChIKeyVRTILHXHVUQHNW-IVZWLZJFSA-N
MW166.22 g/mol
LogP1.27
Rot. Bonds

About (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol

(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol (PubChem CID 71525224) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol.

Molecular Properties

Compound Name(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol
PubChem CID71525224
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol
SMILESC=C1CO[C@H]2[C@H](O)C(C)=CC[C@@H]12
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(8)9(6)11/h3,8-11H,2,4-5H2,1H3/t8-,9+,10+/m0/s1
InChIKeyVRTILHXHVUQHNW-IVZWLZJFSA-N
XLogP1.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol with MolForge

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Related Compounds

(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
CID 11367414
(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162854683
6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran
CID 22216621
(1R,5R,6E,9S,10S)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-6-ene-5,10-diol
CID 163105865
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
(1R,2R,6R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-3-ene-1,2-diol
CID 131133945
(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
CID 73356908
[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162949595
(3aR,5E,7R,9E,11aS)-7-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162979839
4,11,11-trimethyl-8-methylidene-10-oxatricyclo[7.2.1.03,7]dodec-4-ene
CID 73189547
[(3aR,5Z,9E,13E,15R,15aR)-15-hydroxy-10,14-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-6-yl]methyl acetate
CID 162917258
(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
CID 102274051

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol?
The IUPAC name of (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol (CID 71525224) is (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol.
What is the SMILES notation for (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol?
The canonical SMILES for (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol is C=C1CO[C@H]2[C@H](O)C(C)=CC[C@@H]12.
What is the InChIKey of (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol?
The InChIKey is VRTILHXHVUQHNW-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(8)9(6)11/h3,8-11H,2,4-5H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol?
(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol has a molecular weight of 166.22 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol is sourced from PubChem (CID 71525224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).