(3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one

C18H24O3 — CID 169408942

IUPAC(3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCC(=O)/C=C/[C@]12C=CCC[C@@]1(C1CCCCC1)CC(=O)O2
InChIInChI=1S/C18H24O3/c1-14(19)9-12-18-11-6-5-10-17(18,13-16(20)21-18)15-7-3-2-4-8-15/h6,9,11-12,15H,2-5,7-8,10,13H2,1H3/b12-9+/t17-,18+/m0/s1
InChIKeyLHKPDQRUJWIGAM-HZOVXUMNSA-N
MW288.39 g/mol
LogP3.73
Rot. Bonds3

About (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one

(3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 169408942) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
PubChem CID169408942
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCC(=O)/C=C/[C@]12C=CCC[C@@]1(C1CCCCC1)CC(=O)O2
InChIInChI=1S/C18H24O3/c1-14(19)9-12-18-11-6-5-10-17(18,13-16(20)21-18)15-7-3-2-4-8-15/h6,9,11-12,15H,2-5,7-8,10,13H2,1H3/b12-9+/t17-,18+/m0/s1
InChIKeyLHKPDQRUJWIGAM-HZOVXUMNSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one (CID 169408942) is (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one is CC(=O)/C=C/[C@]12C=CCC[C@@]1(C1CCCCC1)CC(=O)O2.
What is the InChIKey of (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is LHKPDQRUJWIGAM-HZOVXUMNSA-N. The full InChI is InChI=1S/C18H24O3/c1-14(19)9-12-18-11-6-5-10-17(18,13-16(20)21-18)15-7-3-2-4-8-15/h6,9,11-12,15H,2-5,7-8,10,13H2,1H3/b12-9+/t17-,18+/m0/s1.
What are the key properties of (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
(3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-cyclohexyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 169408942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).