(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C9H12O2 — CID 101266461

IUPAC(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CC[C@@H]2C(=O)OC[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2,7-8H,3-5H2,1H3/t7-,8-/m0/s1
InChIKeyLSUXLXBXMAGQDH-YUMQZZPRSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds

About (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 101266461) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID101266461
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CC[C@@H]2C(=O)OC[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2,7-8H,3-5H2,1H3/t7-,8-/m0/s1
InChIKeyLSUXLXBXMAGQDH-YUMQZZPRSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
CID 226297
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
Trans-eldanolide
CID 11008321
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 101266461) is (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC1=CC[C@@H]2C(=O)OC[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is LSUXLXBXMAGQDH-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2,7-8H,3-5H2,1H3/t7-,8-/m0/s1.
What are the key properties of (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101266461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).