(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one

C35H34Cl2O6 — CID 14835478

IUPAC(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@](O)(COCc2ccccc2)C1(Cl)Cl
InChIInChI=1S/C35H34Cl2O6/c36-35(37)32(38)30(41-22-27-15-7-2-8-16-27)31(42-23-28-17-9-3-10-18-28)33(43-24-29-19-11-4-12-20-29)34(35,39)25-40-21-26-13-5-1-6-14-26/h1-20,30-31,33,39H,21-25H2/t30-,31-,33+,34+/m1/s1
InChIKeyLXYIGYMBBYJSFY-JBFGIVHASA-N
MW621.56 g/mol
LogP6.45
Rot. Bonds13

About (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one

(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 14835478) has the molecular formula C35H34Cl2O6 and a molecular weight of 621.56 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID14835478
Molecular FormulaC35H34Cl2O6
Molecular Weight621.56 g/mol
Exact Mass620.17
IUPAC Name(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@](O)(COCc2ccccc2)C1(Cl)Cl
InChIInChI=1S/C35H34Cl2O6/c36-35(37)32(38)30(41-22-27-15-7-2-8-16-27)31(42-23-28-17-9-3-10-18-28)33(43-24-29-19-11-4-12-20-29)34(35,39)25-40-21-26-13-5-1-6-14-26/h1-20,30-31,33,39H,21-25H2/t30-,31-,33+,34+/m1/s1
InChIKeyLXYIGYMBBYJSFY-JBFGIVHASA-N
XLogP6.45
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 10865399
(1R,2R,4S,5S,6R)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
CID 11048887
trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
CID 102349727
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 14427833
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one (CID 14835478) is (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one is O=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@](O)(COCc2ccccc2)C1(Cl)Cl.
What is the InChIKey of (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is LXYIGYMBBYJSFY-JBFGIVHASA-N. The full InChI is InChI=1S/C35H34Cl2O6/c36-35(37)32(38)30(41-22-27-15-7-2-8-16-27)31(42-23-28-17-9-3-10-18-28)33(43-24-29-19-11-4-12-20-29)34(35,39)25-40-21-26-13-5-1-6-14-26/h1-20,30-31,33,39H,21-25H2/t30-,31-,33+,34+/m1/s1.
What are the key properties of (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one?
(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 621.56 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 14835478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).