(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one

C22H24O2 — CID 102003889

IUPAC(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one
SMILESCCC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H24O2/c1-3-19(23)22-18(16-10-6-4-7-11-16)14-20(24)15(2)21(22)17-12-8-5-9-13-17/h4-13,15,18,21-22H,3,14H2,1-2H3/t15-,18+,21+,22+/m0/s1
InChIKeyBLBMUBMXUQBREC-UKYAFMKFSA-N
MW320.43 g/mol
LogP4.76
Rot. Bonds4

About (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one

(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one (PubChem CID 102003889) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one
PubChem CID102003889
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one
SMILESCCC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H24O2/c1-3-19(23)22-18(16-10-6-4-7-11-16)14-20(24)15(2)21(22)17-12-8-5-9-13-17/h4-13,15,18,21-22H,3,14H2,1-2H3/t15-,18+,21+,22+/m0/s1
InChIKeyBLBMUBMXUQBREC-UKYAFMKFSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
CID 6946149
5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
CID 54203960
N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one
CID 162061850
2-bromo-1-(2-bromo-3-phenylcyclopropyl)ethanone
CID 10958112
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
CID 59919081
2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone
CID 10567530
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
2-ethyl-4-methyl-3-phenylcyclobutan-1-one
CID 81421315

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one (CID 102003889) is (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one is CCC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C)C(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one?
The InChIKey is BLBMUBMXUQBREC-UKYAFMKFSA-N. The full InChI is InChI=1S/C22H24O2/c1-3-19(23)22-18(16-10-6-4-7-11-16)14-20(24)15(2)21(22)17-12-8-5-9-13-17/h4-13,15,18,21-22H,3,14H2,1-2H3/t15-,18+,21+,22+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one?
(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one has a molecular weight of 320.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one is sourced from PubChem (CID 102003889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).