[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate

C27H34O3 — CID 7054395

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
SMILESCC(=O)[C@@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O3/c1-18(2)23-16-15-19(3)17-24(23)30-27(29)25(20(4)28)26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-19,23-26H,15-17H2,1-4H3/t19-,23-,24+,25+/m0/s1
InChIKeyPBSTWIYTCPQRBP-JNSABCDYSA-N
MW406.57 g/mol
LogP6.03
Rot. Bonds7

About [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate (PubChem CID 7054395) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
PubChem CID7054395
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
SMILESCC(=O)[C@@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O3/c1-18(2)23-16-15-19(3)17-24(23)30-27(29)25(20(4)28)26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-19,23-26H,15-17H2,1-4H3/t19-,23-,24+,25+/m0/s1
InChIKeyPBSTWIYTCPQRBP-JNSABCDYSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
CID 177460154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate?
The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate (CID 7054395) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate is CC(=O)[C@@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate?
The InChIKey is PBSTWIYTCPQRBP-JNSABCDYSA-N. The full InChI is InChI=1S/C27H34O3/c1-18(2)23-16-15-19(3)17-24(23)30-27(29)25(20(4)28)26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-19,23-26H,15-17H2,1-4H3/t19-,23-,24+,25+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate has a molecular weight of 406.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate is sourced from PubChem (CID 7054395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).