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

C36H42O8 — CID 3011284

IUPAC(2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
SMILESOCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H42O8/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-40H,19-26H2/t33-,34-,35-,36-/m1/s1
InChIKeyXVHHRLFERBKTML-MGXDLYCJSA-N
MW602.72 g/mol
LogP4.30
Rot. Bonds19

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

(2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol (PubChem CID 3011284) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
PubChem CID3011284
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name(2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
SMILESOCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H42O8/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-40H,19-26H2/t33-,34-,35-,36-/m1/s1
InChIKeyXVHHRLFERBKTML-MGXDLYCJSA-N
XLogP4.30
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol (CID 3011284) is (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol is OCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1.
What is the InChIKey of (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
The InChIKey is XVHHRLFERBKTML-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H42O8/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-40H,19-26H2/t33-,34-,35-,36-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol?
(2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol has a molecular weight of 602.72 g/mol, XLogP of 4.30, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol is sourced from PubChem (CID 3011284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).