3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one

C15H22O3 — CID 129126607

IUPAC3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESCC(C)=CCCC1=CCC2(C)C(=O)OC(O)C2C1
InChIInChI=1S/C15H22O3/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(16)18-14(15)17/h5,7,12-13,16H,4,6,8-9H2,1-3H3
InChIKeyWKOUBPNBHCICBV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.95
Rot. Bonds3

About 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one

3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one (PubChem CID 129126607) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
PubChem CID129126607
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESCC(C)=CCCC1=CCC2(C)C(=O)OC(O)C2C1
InChIInChI=1S/C15H22O3/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(16)18-14(15)17/h5,7,12-13,16H,4,6,8-9H2,1-3H3
InChIKeyWKOUBPNBHCICBV-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one (CID 129126607) is 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one is CC(C)=CCCC1=CCC2(C)C(=O)OC(O)C2C1.
What is the InChIKey of 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is WKOUBPNBHCICBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(16)18-14(15)17/h5,7,12-13,16H,4,6,8-9H2,1-3H3.
What are the key properties of 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 129126607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).