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

C36H42O6 — CID 3011265

IUPAC(2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
SMILESCc1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)23-41-33(25-39-21-29-9-5-3-6-10-29)35(37)36(38)34(26-40-22-30-11-7-4-8-12-30)42-24-32-19-15-28(2)16-20-32/h3-20,33-38H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyZYTHJUZGKNLMPV-MGXDLYCJSA-N
MW570.73 g/mol
LogP5.93
Rot. Bonds17

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

(2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol (PubChem CID 3011265) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
PubChem CID3011265
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name(2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
SMILESCc1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)23-41-33(25-39-21-29-9-5-3-6-10-29)35(37)36(38)34(26-40-22-30-11-7-4-8-12-30)42-24-32-19-15-28(2)16-20-32/h3-20,33-38H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyZYTHJUZGKNLMPV-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol (CID 3011265) is (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol is Cc1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C)cc2)cc1.
What is the InChIKey of (2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The InChIKey is ZYTHJUZGKNLMPV-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)23-41-33(25-39-21-29-9-5-3-6-10-29)35(37)36(38)34(26-40-22-30-11-7-4-8-12-30)42-24-32-19-15-28(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)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
(2R,3S,4S,5R)-2,5-bis[(4-methylphenyl)methoxy]-1,6-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)-2,5-bis[(4-methylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol is sourced from PubChem (CID 3011265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).