trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate

C31H30O5 — CID 40929952

IUPACtrans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C31H30O5/c1-3-36-30(35)31(21(2)32)19-25(28(33)23-15-9-5-10-16-23)27(22-13-7-4-8-14-22)26(20-31)29(34)24-17-11-6-12-18-24/h4-18,25-27H,3,19-20H2,1-2H3/t25-,26-,27?,31?/m0/s1
InChIKeyOIVHDHPDELZIRH-OCYYLPOSSA-N
MW482.58 g/mol
LogP5.70
Rot. Bonds8

About trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate

trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate (PubChem CID 40929952) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
PubChem CID40929952
Molecular FormulaC31H30O5
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Nametrans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C31H30O5/c1-3-36-30(35)31(21(2)32)19-25(28(33)23-15-9-5-10-16-23)27(22-13-7-4-8-14-22)26(20-31)29(34)24-17-11-6-12-18-24/h4-18,25-27H,3,19-20H2,1-2H3/t25-,26-,27?,31?/m0/s1
InChIKeyOIVHDHPDELZIRH-OCYYLPOSSA-N
XLogP5.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate
CID 102260716
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
CID 68880450
trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
CID 177396679
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
CID 86055270
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate (CID 40929952) is trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate is CCOC(=O)C1(C(C)=O)C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1.
What is the InChIKey of trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate?
The InChIKey is OIVHDHPDELZIRH-OCYYLPOSSA-N. The full InChI is InChI=1S/C31H30O5/c1-3-36-30(35)31(21(2)32)19-25(28(33)23-15-9-5-10-16-23)27(22-13-7-4-8-14-22)26(20-31)29(34)24-17-11-6-12-18-24/h4-18,25-27H,3,19-20H2,1-2H3/t25-,26-,27?,31?/m0/s1.
What are the key properties of trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate?
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 40929952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).