(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid

C27H28O6 — CID 141184426

IUPAC(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C27H28O6/c28-25(29)24-27(31,17-21-12-6-2-7-13-21)26(30,16-20-10-4-1-5-11-20)23(33-24)19-32-18-22-14-8-3-9-15-22/h1-15,23-24,30-31H,16-19H2,(H,28,29)/t23-,24-,26-,27-/m1/s1
InChIKeyLBSPDOCHFZAPEG-UDCKCYQBSA-N
MW448.52 g/mol
LogP3.00
Rot. Bonds9

About (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid

(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid (PubChem CID 141184426) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
PubChem CID141184426
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C27H28O6/c28-25(29)24-27(31,17-21-12-6-2-7-13-21)26(30,16-20-10-4-1-5-11-20)23(33-24)19-32-18-22-14-8-3-9-15-22/h1-15,23-24,30-31H,16-19H2,(H,28,29)/t23-,24-,26-,27-/m1/s1
InChIKeyLBSPDOCHFZAPEG-UDCKCYQBSA-N
XLogP3.00
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4S,5R)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-2,3,4-triol
CID 141224072
(3R,4R,5R,6R)-3-amino-2,4,5-tribenzyl-6-(phenylmethoxymethyl)oxane-2,4,5-triol;hydrochloride
CID 174679764
(3R,4S,5R,6R)-3,4-dibenzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol
CID 18664957
(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 140674095
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
3-(phenylmethoxymethyl)oxirane-2-carboxamide
CID 10130485
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
[(2R,4R,5S,6R)-6-acetyloxy-3,3,5-trifluoro-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 54763133
methyl (2S,5R)-5-hydroxy-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 91242398
(2R,3R,4S,5R,6S)-3,4,5-trimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 98170546
N-[1-[(2R,3S,4R,5R)-4-benzyl-3-fluoro-4-hydroxy-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 67439670
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid (CID 141184426) is (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1.
What is the InChIKey of (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
The InChIKey is LBSPDOCHFZAPEG-UDCKCYQBSA-N. The full InChI is InChI=1S/C27H28O6/c28-25(29)24-27(31,17-21-12-6-2-7-13-21)26(30,16-20-10-4-1-5-11-20)23(33-24)19-32-18-22-14-8-3-9-15-22/h1-15,23-24,30-31H,16-19H2,(H,28,29)/t23-,24-,26-,27-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 141184426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).