(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol

C38H40Cl4O4 — CID 139065834

IUPAC(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol
SMILESC[C@@H]1C(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1.C[C@@H]1C(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C19H20Cl2O2/c2*1-11-17(22)12(2)19(14-5-9-16(21)10-6-14)23-18(11)13-3-7-15(20)8-4-13/h2*3-12,17-19,22H,1-2H3/t2*11-,12+,17?,18-,19+
InChIKeySEYDANHEDKIZEG-BXZQGCLBSA-N
MW702.55 g/mol
LogP10.88
Rot. Bonds4

About (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol

(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol (PubChem CID 139065834) has the molecular formula C38H40Cl4O4 and a molecular weight of 702.55 g/mol. Its IUPAC name is (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol.

Molecular Properties

Compound Name(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol
PubChem CID139065834
Molecular FormulaC38H40Cl4O4
Molecular Weight702.55 g/mol
Exact Mass700.17
IUPAC Name(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol
SMILESC[C@@H]1C(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1.C[C@@H]1C(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C19H20Cl2O2/c2*1-11-17(22)12(2)19(14-5-9-16(21)10-6-14)23-18(11)13-3-7-15(20)8-4-13/h2*3-12,17-19,22H,1-2H3/t2*11-,12+,17?,18-,19+
InChIKeySEYDANHEDKIZEG-BXZQGCLBSA-N
XLogP10.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.55
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
CID 7310329
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyloxolan-3-ol
CID 102589589
(2R,3R,4R,5R,6S)-2-methoxy-3,5-dimethyl-6-phenyloxan-4-ol
CID 101454315
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
CID 101197056
(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile
CID 92529222
2-(4-chlorophenyl)-3-propyloxirane
CID 85290770
(2S,3R)-2,3-bis(4-chlorophenyl)-1,4-dioxane
CID 71365494
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
(2S)-2-(4-chlorophenyl)-3-ethenyloxirane
CID 101260589
4-[5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]benzene-1,2-diol
CID 14681579

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol?
The IUPAC name of (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol (CID 139065834) is (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol.
What is the SMILES notation for (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol?
The canonical SMILES for (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol is C[C@@H]1C(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1.C[C@@H]1C(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol?
The InChIKey is SEYDANHEDKIZEG-BXZQGCLBSA-N. The full InChI is InChI=1S/2C19H20Cl2O2/c2*1-11-17(22)12(2)19(14-5-9-16(21)10-6-14)23-18(11)13-3-7-15(20)8-4-13/h2*3-12,17-19,22H,1-2H3/t2*11-,12+,17?,18-,19+.
What are the key properties of (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol?
(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol has a molecular weight of 702.55 g/mol, XLogP of 10.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol is sourced from PubChem (CID 139065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).