(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C15H24O3 — CID 11779991

IUPAC(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC=CCC1C(=O)O[C@@]2(O)C[C@H](C(C)C)CC[C@@]12C
InChIInChI=1S/C15H24O3/c1-5-6-12-13(16)18-15(17)9-11(10(2)3)7-8-14(12,15)4/h5,10-12,17H,1,6-9H2,2-4H3/t11-,12?,14+,15+/m1/s1
InChIKeyZDUKRIZLCBOGBR-PYZCBOGGSA-N
MW252.35 g/mol
LogP2.89
Rot. Bonds3

About (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 11779991) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID11779991
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC=CCC1C(=O)O[C@@]2(O)C[C@H](C(C)C)CC[C@@]12C
InChIInChI=1S/C15H24O3/c1-5-6-12-13(16)18-15(17)9-11(10(2)3)7-8-14(12,15)4/h5,10-12,17H,1,6-9H2,2-4H3/t11-,12?,14+,15+/m1/s1
InChIKeyZDUKRIZLCBOGBR-PYZCBOGGSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 11779991) is (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is C=CCC1C(=O)O[C@@]2(O)C[C@H](C(C)C)CC[C@@]12C.
What is the InChIKey of (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is ZDUKRIZLCBOGBR-PYZCBOGGSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-6-12-13(16)18-15(17)9-11(10(2)3)7-8-14(12,15)4/h5,10-12,17H,1,6-9H2,2-4H3/t11-,12?,14+,15+/m1/s1.
What are the key properties of (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 11779991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).