(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

C35H36O7 — CID 102396248

IUPAC(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H36O7/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2,(H,36,37)/t30-,31-,32+,33-,34+/m1/s1
InChIKeyPCZQVQBEXNVYQX-RUOAZZEASA-N
MW568.67 g/mol
LogP5.81
Rot. Bonds14

About (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (PubChem CID 102396248) has the molecular formula C35H36O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
PubChem CID102396248
Molecular FormulaC35H36O7
Molecular Weight568.67 g/mol
Exact Mass568.25
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H36O7/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2,(H,36,37)/t30-,31-,32+,33-,34+/m1/s1
InChIKeyPCZQVQBEXNVYQX-RUOAZZEASA-N
XLogP5.81
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbothioamide
CID 146019195
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (CID 102396248) is (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The InChIKey is PCZQVQBEXNVYQX-RUOAZZEASA-N. The full InChI is InChI=1S/C35H36O7/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2,(H,36,37)/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid has a molecular weight of 568.67 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 102396248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).