(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C9H12O2 — CID 53253677

IUPAC(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-6-2-3-7-5-11-9(10)8(7)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyQLUZGXTYFZJNDE-BWZBUEFSSA-N
MW152.19 g/mol
LogP1.37
Rot. Bonds

About (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 53253677) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID53253677
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-6-2-3-7-5-11-9(10)8(7)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyQLUZGXTYFZJNDE-BWZBUEFSSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 53253677) is (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is QLUZGXTYFZJNDE-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-2-3-7-5-11-9(10)8(7)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 53253677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).