(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

C9H12O2 — CID 11019054

IUPAC(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@H]2CC(=O)O[C@H]2CC1
InChIInChI=1S/C9H12O2/c1-6-2-3-8-7(4-6)5-9(10)11-8/h4,7-8H,2-3,5H2,1H3/t7-,8-/m0/s1
InChIKeyOTHUEYHXJPVIOE-YUMQZZPRSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 11019054) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID11019054
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@H]2CC(=O)O[C@H]2CC1
InChIInChI=1S/C9H12O2/c1-6-2-3-8-7(4-6)5-9(10)11-8/h4,7-8H,2-3,5H2,1H3/t7-,8-/m0/s1
InChIKeyOTHUEYHXJPVIOE-YUMQZZPRSA-N
XLogP1.66
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 ≤ 51.66
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
Sedanolide
CID 5018391
Cnidilide
CID 160710
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Neocnidilide
CID 3083857
(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
Trans-eldanolide
CID 11008321
Citronellene lactone
CID 108533
5-(2,5-Dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic anhydride
CID 175380
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990
11Alpha,13-Dihydrotomentosin
CID 14282663

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 11019054) is (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=C[C@H]2CC(=O)O[C@H]2CC1.
What is the InChIKey of (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is OTHUEYHXJPVIOE-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-2-3-8-7(4-6)5-9(10)11-8/h4,7-8H,2-3,5H2,1H3/t7-,8-/m0/s1.
What are the key properties of (3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 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,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 11019054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).