(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one

C29H32O5 — CID 58895868

IUPAC(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
SMILESCOc1ccc(CO[C@@H]2C(=O)C[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C29H32O5/c1-21-17-26(30)28(33-20-24-13-15-25(31-2)16-14-24)29(34-19-23-11-7-4-8-12-23)27(21)32-18-22-9-5-3-6-10-22/h3-16,21,27-29H,17-20H2,1-2H3/t21-,27+,28-,29-/m1/s1
InChIKeyYPYBRVMYMOBTAZ-CPMBCZKBSA-N
MW460.57 g/mol
LogP5.36
Rot. Bonds10

About (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one

(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one (PubChem CID 58895868) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
PubChem CID58895868
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
SMILESCOc1ccc(CO[C@@H]2C(=O)C[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C29H32O5/c1-21-17-26(30)28(33-20-24-13-15-25(31-2)16-14-24)29(34-19-23-11-7-4-8-12-23)27(21)32-18-22-9-5-3-6-10-22/h3-16,21,27-29H,17-20H2,1-2H3/t21-,27+,28-,29-/m1/s1
InChIKeyYPYBRVMYMOBTAZ-CPMBCZKBSA-N
XLogP5.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one with MolForge

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Related Compounds

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
CID 90086841
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one?
The IUPAC name of (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one (CID 58895868) is (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one?
The canonical SMILES for (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one is COc1ccc(CO[C@@H]2C(=O)C[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one?
The InChIKey is YPYBRVMYMOBTAZ-CPMBCZKBSA-N. The full InChI is InChI=1S/C29H32O5/c1-21-17-26(30)28(33-20-24-13-15-25(31-2)16-14-24)29(34-19-23-11-7-4-8-12-23)27(21)32-18-22-9-5-3-6-10-22/h3-16,21,27-29H,17-20H2,1-2H3/t21-,27+,28-,29-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one?
(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one has a molecular weight of 460.57 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one is sourced from PubChem (CID 58895868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).