(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one

C41H40O6 — CID 45157418

IUPAC(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H40O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,37-41H,26-30H2/t37-,38?,39+,40-,41?/m1/s1
InChIKeyHPOVDBADAVTVDU-RHMJMCNFSA-N
MW628.77 g/mol
LogP7.50
Rot. Bonds15

About (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one

(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one (PubChem CID 45157418) has the molecular formula C41H40O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
PubChem CID45157418
Molecular FormulaC41H40O6
Molecular Weight628.77 g/mol
Exact Mass628.28
IUPAC Name(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H40O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,37-41H,26-30H2/t37-,38?,39+,40-,41?/m1/s1
InChIKeyHPOVDBADAVTVDU-RHMJMCNFSA-N
XLogP7.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one with MolForge

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one
CID 137394852
(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
The IUPAC name of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one (CID 45157418) is (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
The canonical SMILES for (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one is O=C1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
The InChIKey is HPOVDBADAVTVDU-RHMJMCNFSA-N. The full InChI is InChI=1S/C41H40O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,37-41H,26-30H2/t37-,38?,39+,40-,41?/m1/s1.
What are the key properties of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one has a molecular weight of 628.77 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one is sourced from PubChem (CID 45157418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).