[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate

C36H37NO6 — CID 91699500

IUPAC[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate
SMILESC=C(C)N[C@@H]1[C@@H](OC(=O)c2ccccc2)O[C@@H](COc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H37NO6/c1-26(2)37-32-34(41-24-28-17-9-4-10-18-28)33(40-23-27-15-7-3-8-16-27)31(25-39-30-21-13-6-14-22-30)42-36(32)43-35(38)29-19-11-5-12-20-29/h3-22,31-34,36-37H,1,23-25H2,2H3/t31-,32-,33+,34+,36+/m0/s1
InChIKeyHRWCGOMXYPWTTK-GTNSXXPVSA-N
MW579.69 g/mol
LogP6.31
Rot. Bonds13

About [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate

[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate (PubChem CID 91699500) has the molecular formula C36H37NO6 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate
PubChem CID91699500
Molecular FormulaC36H37NO6
Molecular Weight579.69 g/mol
Exact Mass579.26
IUPAC Name[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate
SMILESC=C(C)N[C@@H]1[C@@H](OC(=O)c2ccccc2)O[C@@H](COc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H37NO6/c1-26(2)37-32-34(41-24-28-17-9-4-10-18-28)33(40-23-27-15-7-3-8-16-27)31(25-39-30-21-13-6-14-22-30)42-36(32)43-35(38)29-19-11-5-12-20-29/h3-22,31-34,36-37H,1,23-25H2,2H3/t31-,32-,33+,34+,36+/m0/s1
InChIKeyHRWCGOMXYPWTTK-GTNSXXPVSA-N
XLogP6.31
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
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
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(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,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 102466047

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate (CID 91699500) is [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate is C=C(C)N[C@@H]1[C@@H](OC(=O)c2ccccc2)O[C@@H](COc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate?
The InChIKey is HRWCGOMXYPWTTK-GTNSXXPVSA-N. The full InChI is InChI=1S/C36H37NO6/c1-26(2)37-32-34(41-24-28-17-9-4-10-18-28)33(40-23-27-15-7-3-8-16-27)31(25-39-30-21-13-6-14-22-30)42-36(32)43-35(38)29-19-11-5-12-20-29/h3-22,31-34,36-37H,1,23-25H2,2H3/t31-,32-,33+,34+,36+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate?
[(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate has a molecular weight of 579.69 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-6-(phenoxymethyl)-4,5-bis(phenylmethoxy)-3-(prop-1-en-2-ylamino)oxan-2-yl] benzoate is sourced from PubChem (CID 91699500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).