(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C11H16O2 — CID 11344356

IUPAC(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h3-4,7-10H,5-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyUZBJDFQBUIUAKM-OPRDCNLKSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds1

About (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11344356) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11344356
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h3-4,7-10H,5-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyUZBJDFQBUIUAKM-OPRDCNLKSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

Cnidilide
CID 160710
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
Oblongolide
CID 176630
(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
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607
3,4-Dimethyl-6-(2-methyl-1-propenyl)-4-cyclohexene-1,2-dicarboxylic anhydride
CID 4075215

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 11344356) is (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC(C)[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is UZBJDFQBUIUAKM-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h3-4,7-10H,5-6H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11344356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).