(3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one

C10H14O2 — CID 134941858

IUPAC(3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=CCC[C@]2(C)OC(=O)C[C@H]12
InChIInChI=1S/C10H14O2/c1-7-4-3-5-10(2)8(7)6-9(11)12-10/h4,8H,3,5-6H2,1-2H3/t8-,10+/m1/s1
InChIKeyXGNKSRCIGTZIHZ-SCZZXKLOSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

About (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one

(3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 134941858) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID134941858
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=CCC[C@]2(C)OC(=O)C[C@H]12
InChIInChI=1S/C10H14O2/c1-7-4-3-5-10(2)8(7)6-9(11)12-10/h4,8H,3,5-6H2,1-2H3/t8-,10+/m1/s1
InChIKeyXGNKSRCIGTZIHZ-SCZZXKLOSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
4-Hydroxy-4-methyl decenoic acid gamma lactone, (7Z)-
CID 11332852
Wine lactone
CID 10820954
Cnidilide
CID 160710
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
2(3H)-Furanone, 5-(3-hexenyl)dihydro-5-methyl-, (E)-
CID 6436439
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Orin lactone
CID 9942315
5-(2,5-Dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic anhydride
CID 175380
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one
CID 57408403
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)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one (CID 134941858) is (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one is CC1=CCC[C@]2(C)OC(=O)C[C@H]12.
What is the InChIKey of (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is XGNKSRCIGTZIHZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-4-3-5-10(2)8(7)6-9(11)12-10/h4,8H,3,5-6H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
(3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4,7a-dimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 134941858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).