[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate

C24H28O4 — CID 14164890

IUPAC[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C24H28O4/c1-14(2)18-12-20(26)15(3)23-21(13-19(16(4)25)24(18)23)28-22(27)11-10-17-8-6-5-7-9-17/h5-11,14,18-19,21,24H,12-13H2,1-4H3/b11-10+/t18-,19+,21-,24+/m0/s1
InChIKeyRNGPYUPQJNOIRD-UNVMVFAHSA-N
MW380.48 g/mol
LogP4.40
Rot. Bonds5

About [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate

[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate (PubChem CID 14164890) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID14164890
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C24H28O4/c1-14(2)18-12-20(26)15(3)23-21(13-19(16(4)25)24(18)23)28-22(27)11-10-17-8-6-5-7-9-17/h5-11,14,18-19,21,24H,12-13H2,1-4H3/b11-10+/t18-,19+,21-,24+/m0/s1
InChIKeyRNGPYUPQJNOIRD-UNVMVFAHSA-N
XLogP4.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate (CID 14164890) is [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate is CC(=O)[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21.
What is the InChIKey of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RNGPYUPQJNOIRD-UNVMVFAHSA-N. The full InChI is InChI=1S/C24H28O4/c1-14(2)18-12-20(26)15(3)23-21(13-19(16(4)25)24(18)23)28-22(27)11-10-17-8-6-5-7-9-17/h5-11,14,18-19,21,24H,12-13H2,1-4H3/b11-10+/t18-,19+,21-,24+/m0/s1.
What are the key properties of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate?
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 14164890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).