(2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C38H36O8 — CID 101351786

IUPAC(2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(OCc3ccccc3)c(-c3ccccc3)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H36O8/c39-22-31-33(40)34(41)35(42)38(45-31)46-36-29(27-17-9-3-10-18-27)21-30(43-23-25-13-5-1-6-14-25)32(28-19-11-4-12-20-28)37(36)44-24-26-15-7-2-8-16-26/h1-21,31,33-35,38-42H,22-24H2/t31-,33-,34+,35-,38+/m1/s1
InChIKeyIVFBWKYJCNDBKB-UDDTYFHMSA-N
MW620.70 g/mol
LogP5.36
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101351786) has the molecular formula C38H36O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101351786
Molecular FormulaC38H36O8
Molecular Weight620.70 g/mol
Exact Mass620.24
IUPAC Name(2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(OCc3ccccc3)c(-c3ccccc3)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H36O8/c39-22-31-33(40)34(41)35(42)38(45-31)46-36-29(27-17-9-3-10-18-27)21-30(43-23-25-13-5-1-6-14-25)32(28-19-11-4-12-20-28)37(36)44-24-26-15-7-2-8-16-26/h1-21,31,33-35,38-42H,22-24H2/t31-,33-,34+,35-,38+/m1/s1
InChIKeyIVFBWKYJCNDBKB-UDDTYFHMSA-N
XLogP5.36
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54223884
(2R,3S,4S,5S,6R)-2-[2-[3-(2-hydroxyethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54271958
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
7-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101351786) is (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(OCc3ccccc3)c(-c3ccccc3)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IVFBWKYJCNDBKB-UDDTYFHMSA-N. The full InChI is InChI=1S/C38H36O8/c39-22-31-33(40)34(41)35(42)38(45-31)46-36-29(27-17-9-3-10-18-27)21-30(43-23-25-13-5-1-6-14-25)32(28-19-11-4-12-20-28)37(36)44-24-26-15-7-2-8-16-26/h1-21,31,33-35,38-42H,22-24H2/t31-,33-,34+,35-,38+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 620.70 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3,6-diphenyl-2,4-bis(phenylmethoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101351786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).