(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran

C9H14O — CID 25023282

IUPAC(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESC[C@@]12CC=CC[C@H]1CCO2
InChIInChI=1S/C9H14O/c1-9-6-3-2-4-8(9)5-7-10-9/h2-3,8H,4-7H2,1H3/t8-,9+/m0/s1
InChIKeyOCRCSNIEMSEUCS-DTWKUNHWSA-N
MW138.21 g/mol
LogP2.13
Rot. Bonds

About (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran

(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran (PubChem CID 25023282) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
PubChem CID25023282
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESC[C@@]12CC=CC[C@H]1CCO2
InChIInChI=1S/C9H14O/c1-9-6-3-2-4-8(9)5-7-10-9/h2-3,8H,4-7H2,1H3/t8-,9+/m0/s1
InChIKeyOCRCSNIEMSEUCS-DTWKUNHWSA-N
XLogP2.13
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 ≤ 52.13
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 (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The IUPAC name of (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran (CID 25023282) is (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran is C[C@@]12CC=CC[C@H]1CCO2.
What is the InChIKey of (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The InChIKey is OCRCSNIEMSEUCS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O/c1-9-6-3-2-4-8(9)5-7-10-9/h2-3,8H,4-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran has a molecular weight of 138.21 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 25023282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).