(2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol

C34H38O6 — CID 3011288

IUPAC(2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol
SMILESO[C@H]([C@@H](O)[C@H](COCc1ccccc1)OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H38O6/c35-33(31(39-23-29-17-9-3-10-18-29)25-37-21-27-13-5-1-6-14-27)34(36)32(40-24-30-19-11-4-12-20-30)26-38-22-28-15-7-2-8-16-28/h1-20,31-36H,21-26H2/t31-,32-,33-,34-/m0/s1
InChIKeyKBMAJZXSAFWWNW-CUPIEXAXSA-N
MW542.67 g/mol
LogP5.31
Rot. Bonds17

About (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol

(2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol (PubChem CID 3011288) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol
PubChem CID3011288
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name(2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol
SMILESO[C@H]([C@@H](O)[C@H](COCc1ccccc1)OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H38O6/c35-33(31(39-23-29-17-9-3-10-18-29)25-37-21-27-13-5-1-6-14-27)34(36)32(40-24-30-19-11-4-12-20-30)26-38-22-28-15-7-2-8-16-28/h1-20,31-36H,21-26H2/t31-,32-,33-,34-/m0/s1
InChIKeyKBMAJZXSAFWWNW-CUPIEXAXSA-N
XLogP5.31
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol (CID 3011288) is (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol is O[C@H]([C@@H](O)[C@H](COCc1ccccc1)OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol?
The InChIKey is KBMAJZXSAFWWNW-CUPIEXAXSA-N. The full InChI is InChI=1S/C34H38O6/c35-33(31(39-23-29-17-9-3-10-18-29)25-37-21-27-13-5-1-6-14-27)34(36)32(40-24-30-19-11-4-12-20-30)26-38-22-28-15-7-2-8-16-28/h1-20,31-36H,21-26H2/t31-,32-,33-,34-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol?
(2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol has a molecular weight of 542.67 g/mol, XLogP of 5.31, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol is sourced from PubChem (CID 3011288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).