(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol

C34H35FO5 — CID 18667412

IUPAC(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
SMILESOC[C@H]1OC(F)(Cc2ccccc2)[C@](Cc2ccccc2)(OCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C34H35FO5/c35-34(23-28-17-9-3-10-18-28)33(22-27-15-7-2-8-16-27,39-25-29-19-11-4-12-20-29)32(38,31(37)30(24-36)40-34)21-26-13-5-1-6-14-26/h1-20,30-31,36-38H,21-25H2/t30-,31-,32+,33-,34?/m1/s1
InChIKeyCQHJVIZKESCEGK-BKJHVTENSA-N
MW542.65 g/mol
LogP4.82
Rot. Bonds10

About (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol

(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol (PubChem CID 18667412) has the molecular formula C34H35FO5 and a molecular weight of 542.65 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
PubChem CID18667412
Molecular FormulaC34H35FO5
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
SMILESOC[C@H]1OC(F)(Cc2ccccc2)[C@](Cc2ccccc2)(OCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C34H35FO5/c35-34(23-28-17-9-3-10-18-28)33(22-27-15-7-2-8-16-27,39-25-29-19-11-4-12-20-29)32(38,31(37)30(24-36)40-34)21-26-13-5-1-6-14-26/h1-20,30-31,36-38H,21-25H2/t30-,31-,32+,33-,34?/m1/s1
InChIKeyCQHJVIZKESCEGK-BKJHVTENSA-N
XLogP4.82
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol (CID 18667412) is (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol is OC[C@H]1OC(F)(Cc2ccccc2)[C@](Cc2ccccc2)(OCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol?
The InChIKey is CQHJVIZKESCEGK-BKJHVTENSA-N. The full InChI is InChI=1S/C34H35FO5/c35-34(23-28-17-9-3-10-18-28)33(22-27-15-7-2-8-16-27,39-25-29-19-11-4-12-20-29)32(38,31(37)30(24-36)40-34)21-26-13-5-1-6-14-26/h1-20,30-31,36-38H,21-25H2/t30-,31-,32+,33-,34?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol?
(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol has a molecular weight of 542.65 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol is sourced from PubChem (CID 18667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).