(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one

C23H28O3 — CID 90086841

IUPAC(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
SMILESCC[C@H]1CC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C23H28O3/c1-3-20-14-21(24)23(26-16-19-12-8-5-9-13-19)22(17(20)2)25-15-18-10-6-4-7-11-18/h4-13,17,20,22-23H,3,14-16H2,1-2H3/t17-,20+,22+,23+/m1/s1
InChIKeyVHVGBJGXYJUFEQ-BHVFFLMSSA-N
MW352.47 g/mol
LogP4.79
Rot. Bonds7

About (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one

(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one (PubChem CID 90086841) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
PubChem CID90086841
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
SMILESCC[C@H]1CC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C23H28O3/c1-3-20-14-21(24)23(26-16-19-12-8-5-9-13-19)22(17(20)2)25-15-18-10-6-4-7-11-18/h4-13,17,20,22-23H,3,14-16H2,1-2H3/t17-,20+,22+,23+/m1/s1
InChIKeyVHVGBJGXYJUFEQ-BHVFFLMSSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
CID 58895868
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
CID 90441578
(3R,4S)-4-methyl-2-methylidene-3-phenylmethoxyoxolane
CID 167192041
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one
CID 134972013
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one?
The IUPAC name of (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one (CID 90086841) is (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one?
The canonical SMILES for (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one is CC[C@H]1CC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one?
The InChIKey is VHVGBJGXYJUFEQ-BHVFFLMSSA-N. The full InChI is InChI=1S/C23H28O3/c1-3-20-14-21(24)23(26-16-19-12-8-5-9-13-19)22(17(20)2)25-15-18-10-6-4-7-11-18/h4-13,17,20,22-23H,3,14-16H2,1-2H3/t17-,20+,22+,23+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one?
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one has a molecular weight of 352.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one is sourced from PubChem (CID 90086841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).