(2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one

C35H36O6 — CID 11028055

IUPAC(2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1C[C@](O)(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H36O6/c36-31-21-35(37,26-38-22-27-13-5-1-6-14-27)34(41-25-30-19-11-4-12-20-30)33(40-24-29-17-9-3-10-18-29)32(31)39-23-28-15-7-2-8-16-28/h1-20,32-34,37H,21-26H2/t32-,33?,34-,35-/m0/s1
InChIKeyJWXHKWBUBUUEFP-GONGHQDWSA-N
MW552.67 g/mol
LogP5.66
Rot. Bonds13

About (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one

(2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 11028055) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID11028055
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name(2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1C[C@](O)(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H36O6/c36-31-21-35(37,26-38-22-27-13-5-1-6-14-27)34(41-25-30-19-11-4-12-20-30)33(40-24-29-17-9-3-10-18-29)32(31)39-23-28-15-7-2-8-16-28/h1-20,32-34,37H,21-26H2/t32-,33?,34-,35-/m0/s1
InChIKeyJWXHKWBUBUUEFP-GONGHQDWSA-N
XLogP5.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one (CID 11028055) is (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one is O=C1C[C@](O)(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is JWXHKWBUBUUEFP-GONGHQDWSA-N. The full InChI is InChI=1S/C35H36O6/c36-31-21-35(37,26-38-22-27-13-5-1-6-14-27)34(41-25-30-19-11-4-12-20-30)33(40-24-29-17-9-3-10-18-29)32(31)39-23-28-15-7-2-8-16-28/h1-20,32-34,37H,21-26H2/t32-,33?,34-,35-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
(2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 552.67 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 11028055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).