(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol

C10H16O3 — CID 11367414

IUPAC(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
SMILESC=C1CO[C@@H]2[C@H]1CC[C@@](C)(O)[C@H]2O
InChIInChI=1S/C10H16O3/c1-6-5-13-8-7(6)3-4-10(2,12)9(8)11/h7-9,11-12H,1,3-5H2,2H3/t7-,8+,9-,10+/m0/s1
InChIKeyBXOVWLGRVMXWTL-QCLAVDOMSA-N
MW184.23 g/mol
LogP0.46
Rot. Bonds

About (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol

(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol (PubChem CID 11367414) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol.

Molecular Properties

Compound Name(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
PubChem CID11367414
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
SMILESC=C1CO[C@@H]2[C@H]1CC[C@@](C)(O)[C@H]2O
InChIInChI=1S/C10H16O3/c1-6-5-13-8-7(6)3-4-10(2,12)9(8)11/h7-9,11-12H,1,3-5H2,2H3/t7-,8+,9-,10+/m0/s1
InChIKeyBXOVWLGRVMXWTL-QCLAVDOMSA-N
XLogP0.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 162910718
(1R,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol?
The IUPAC name of (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol (CID 11367414) is (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol.
What is the SMILES notation for (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol?
The canonical SMILES for (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol is C=C1CO[C@@H]2[C@H]1CC[C@@](C)(O)[C@H]2O.
What is the InChIKey of (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol?
The InChIKey is BXOVWLGRVMXWTL-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-5-13-8-7(6)3-4-10(2,12)9(8)11/h7-9,11-12H,1,3-5H2,2H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol?
(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol has a molecular weight of 184.23 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol is sourced from PubChem (CID 11367414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).