[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate

C36H37NO7 — CID 91699496

IUPAC[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
SMILESCC(=O)N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H37NO7/c1-26(38)37-32-34(42-24-29-18-10-4-11-19-29)33(41-23-28-16-8-3-9-17-28)31(25-40-22-27-14-6-2-7-15-27)43-36(32)44-35(39)30-20-12-5-13-21-30/h2-21,31-34,36H,22-25H2,1H3,(H,37,38)/t31-,32-,33+,34-,36+/m1/s1
InChIKeyPJBQNRKWCVETMP-QOKMRYHPSA-N
MW595.69 g/mol
LogP5.46
Rot. Bonds13

About [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate

[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate (PubChem CID 91699496) has the molecular formula C36H37NO7 and a molecular weight of 595.69 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
PubChem CID91699496
Molecular FormulaC36H37NO7
Molecular Weight595.69 g/mol
Exact Mass595.26
IUPAC Name[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
SMILESCC(=O)N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H37NO7/c1-26(38)37-32-34(42-24-29-18-10-4-11-19-29)33(41-23-28-16-8-3-9-17-28)31(25-40-22-27-14-6-2-7-15-27)43-36(32)44-35(39)30-20-12-5-13-21-30/h2-21,31-34,36H,22-25H2,1H3,(H,37,38)/t31-,32-,33+,34-,36+/m1/s1
InChIKeyPJBQNRKWCVETMP-QOKMRYHPSA-N
XLogP5.46
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate
CID 91699500
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate (CID 91699496) is [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate is CC(=O)N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate?
The InChIKey is PJBQNRKWCVETMP-QOKMRYHPSA-N. The full InChI is InChI=1S/C36H37NO7/c1-26(38)37-32-34(42-24-29-18-10-4-11-19-29)33(41-23-28-16-8-3-9-17-28)31(25-40-22-27-14-6-2-7-15-27)43-36(32)44-35(39)30-20-12-5-13-21-30/h2-21,31-34,36H,22-25H2,1H3,(H,37,38)/t31-,32-,33+,34-,36+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate?
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate has a molecular weight of 595.69 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate is sourced from PubChem (CID 91699496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).