(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran

C9H12O — CID 10725397

IUPAC(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC[C@@H]1C=C[C@@H]2COCC2=C1
InChIInChI=1S/C9H12O/c1-7-2-3-8-5-10-6-9(8)4-7/h2-4,7-8H,5-6H2,1H3/t7-,8-/m1/s1
InChIKeyDTEVNYZVTXNBAV-HTQZYQBOSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds

About (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran

(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 10725397) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID10725397
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC[C@@H]1C=C[C@@H]2COCC2=C1
InChIInChI=1S/C9H12O/c1-7-2-3-8-5-10-6-9(8)4-7/h2-4,7-8H,5-6H2,1H3/t7-,8-/m1/s1
InChIKeyDTEVNYZVTXNBAV-HTQZYQBOSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.77
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,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 10725397) is (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran is C[C@@H]1C=C[C@@H]2COCC2=C1.
What is the InChIKey of (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is DTEVNYZVTXNBAV-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12O/c1-7-2-3-8-5-10-6-9(8)4-7/h2-4,7-8H,5-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 136.19 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 10725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).