[(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C36H43NO9 — CID 101052537

IUPAC[(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCOc1ccc(NC(=O)OC[C@H]2O[C@@H](OC3CCCCC3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C36H43NO9/c1-25(38)44-32-31(24-43-36(39)37-28-18-20-29(40-2)21-19-28)46-35(45-30-16-10-5-11-17-30)34(42-23-27-14-8-4-9-15-27)33(32)41-22-26-12-6-3-7-13-26/h3-4,6-9,12-15,18-21,30-35H,5,10-11,16-17,22-24H2,1-2H3,(H,37,39)/t31-,32-,33+,34-,35-/m1/s1
InChIKeyKPJYELKPFZMPCS-CKQPALCZSA-N
MW633.74 g/mol
LogP6.42
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 101052537) has the molecular formula C36H43NO9 and a molecular weight of 633.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID101052537
Molecular FormulaC36H43NO9
Molecular Weight633.74 g/mol
Exact Mass633.29
IUPAC Name[(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCOc1ccc(NC(=O)OC[C@H]2O[C@@H](OC3CCCCC3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C36H43NO9/c1-25(38)44-32-31(24-43-36(39)37-28-18-20-29(40-2)21-19-28)46-35(45-30-16-10-5-11-17-30)34(42-23-27-14-8-4-9-15-27)33(32)41-22-26-12-6-3-7-13-26/h3-4,6-9,12-15,18-21,30-35H,5,10-11,16-17,22-24H2,1-2H3,(H,37,39)/t31-,32-,33+,34-,35-/m1/s1
InChIKeyKPJYELKPFZMPCS-CKQPALCZSA-N
XLogP6.42
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate 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

[(2R,3R,4S,5R,6R)-2-(phenylcarbamoyloxymethyl)-4,5-bis(phenylmethoxy)-6-propan-2-yloxyoxan-3-yl] acetate
CID 101052532
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 10953039
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
(2S,3S,4S,5R,6R)-2-cyclohexyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10438892
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 101052537) is [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is COc1ccc(NC(=O)OC[C@H]2O[C@@H](OC3CCCCC3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is KPJYELKPFZMPCS-CKQPALCZSA-N. The full InChI is InChI=1S/C36H43NO9/c1-25(38)44-32-31(24-43-36(39)37-28-18-20-29(40-2)21-19-28)46-35(45-30-16-10-5-11-17-30)34(42-23-27-14-8-4-9-15-27)33(32)41-22-26-12-6-3-7-13-26/h3-4,6-9,12-15,18-21,30-35H,5,10-11,16-17,22-24H2,1-2H3,(H,37,39)/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 633.74 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-cyclohexyloxy-2-[(4-methoxyphenyl)carbamoyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 101052537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).