(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran

C9H14O — CID 14932251

IUPAC(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESCC1=C[C@@H]2COC[C@@H]2CC1
InChIInChI=1S/C9H14O/c1-7-2-3-8-5-10-6-9(8)4-7/h4,8-9H,2-3,5-6H2,1H3/t8-,9+/m0/s1
InChIKeyABCBPMOORFKAPS-DTWKUNHWSA-N
MW138.21 g/mol
LogP1.99
Rot. Bonds

About (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran

(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran (PubChem CID 14932251) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
PubChem CID14932251
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESCC1=C[C@@H]2COC[C@@H]2CC1
InChIInChI=1S/C9H14O/c1-7-2-3-8-5-10-6-9(8)4-7/h4,8-9H,2-3,5-6H2,1H3/t8-,9+/m0/s1
InChIKeyABCBPMOORFKAPS-DTWKUNHWSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The IUPAC name of (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran (CID 14932251) is (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran.
What is the SMILES notation for (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The canonical SMILES for (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran is CC1=C[C@@H]2COC[C@@H]2CC1.
What is the InChIKey of (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The InChIKey is ABCBPMOORFKAPS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O/c1-7-2-3-8-5-10-6-9(8)4-7/h4,8-9H,2-3,5-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran has a molecular weight of 138.21 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 14932251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).