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

C10H14O2 — CID 134992428

IUPAC(3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=CC[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C10H14O2/c1-6-4-3-5-8-7(2)12-10(11)9(6)8/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKeyHVWWHJBUYMLHPM-XGEHTFHBSA-N
MW166.22 g/mol
LogP1.76
Rot. Bonds

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

(3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134992428) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134992428
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=CC[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C10H14O2/c1-6-4-3-5-8-7(2)12-10(11)9(6)8/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKeyHVWWHJBUYMLHPM-XGEHTFHBSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Tetrahydrophthalic anhydride
CID 6810
Tetrahydrophthalic anhydride, cis-
CID 98495
Methyltetrahydrophthalic anhydride
CID 198243
Cnidilide
CID 160710
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Trans-eldanolide
CID 11008321
6-Oxabicyclo[3.2.1]oct-3-en-7-one
CID 376759
(3aS,7aR)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10953585
cis-8-Oxabicyclo[4.3.0]non-3-en-9-one
CID 11768642
Dihydro-5-methyl-3-(2-propen-1-yl)-2(3H)-furanone
CID 19826
Tetrahydro-4-methylphthalic anhydride
CID 12726604

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134992428) is (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1C=CC[C@@H]2[C@H]1C(=O)O[C@H]2C.
What is the InChIKey of (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is HVWWHJBUYMLHPM-XGEHTFHBSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-4-3-5-8-7(2)12-10(11)9(6)8/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134992428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).