(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol

C36H42O6 — CID 3011280

IUPAC(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
SMILESCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)21-39-25-33(41-23-29-9-5-3-6-10-29)35(37)36(38)34(42-24-30-11-7-4-8-12-30)26-40-22-32-19-15-28(2)16-20-32/h3-20,33-38H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyAQHSSLLWRJGUHE-MGXDLYCJSA-N
MW570.73 g/mol
LogP5.93
Rot. Bonds17

About (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol

(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol (PubChem CID 3011280) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
PubChem CID3011280
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
SMILESCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)21-39-25-33(41-23-29-9-5-3-6-10-29)35(37)36(38)34(42-24-30-11-7-4-8-12-30)26-40-22-32-19-15-28(2)16-20-32/h3-20,33-38H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyAQHSSLLWRJGUHE-MGXDLYCJSA-N
XLogP5.93
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol with MolForge

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Related Compounds

2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173
(2R,3R,4S,5R)-1,6-diphenoxy-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011292
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
2-[(4-methylphenyl)methyl]-3-phenylmethoxypropan-1-ol
CID 102940890
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol (CID 3011280) is (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol is Cc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C)cc2)OCc2ccccc2)cc1.
What is the InChIKey of (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
The InChIKey is AQHSSLLWRJGUHE-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)21-39-25-33(41-23-29-9-5-3-6-10-29)35(37)36(38)34(42-24-30-11-7-4-8-12-30)26-40-22-32-19-15-28(2)16-20-32/h3-20,33-38H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol has a molecular weight of 570.73 g/mol, XLogP of 5.93, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol is sourced from PubChem (CID 3011280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).