[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate

C26H26BrCl6NO8 — CID 10771492

IUPAC[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate
SMILESO=C(N[C@H]1C(Br)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H26BrCl6NO8/c27-22-19(34-23(35)39-14-25(28,29)30)21(42-24(36)40-15-26(31,32)33)20(38-12-17-9-5-2-6-10-17)18(41-22)13-37-11-16-7-3-1-4-8-16/h1-10,18-22H,11-15H2,(H,34,35)/t18-,19-,20-,21-,22?/m1/s1
InChIKeyRFZKPBMOBZSXEG-HDKZTWHISA-N
MW773.11 g/mol
LogP7.27
Rot. Bonds11

About [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate

[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 10771492) has the molecular formula C26H26BrCl6NO8 and a molecular weight of 773.11 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate
PubChem CID10771492
Molecular FormulaC26H26BrCl6NO8
Molecular Weight773.11 g/mol
Exact Mass768.90
IUPAC Name[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate
SMILESO=C(N[C@H]1C(Br)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H26BrCl6NO8/c27-22-19(34-23(35)39-14-25(28,29)30)21(42-24(36)40-15-26(31,32)33)20(38-12-17-9-5-2-6-10-17)18(41-22)13-37-11-16-7-3-1-4-8-16/h1-10,18-22H,11-15H2,(H,34,35)/t18-,19-,20-,21-,22?/m1/s1
InChIKeyRFZKPBMOBZSXEG-HDKZTWHISA-N
XLogP7.27
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.11
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate 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

2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
CID 68904139
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139836759
[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 11181932
[(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate
CID 101497618
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67538595
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
CID 168926737
[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2,2,2-trichloroethyl carbonate
CID 15038232
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 171122306
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate (CID 10771492) is [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate is O=C(N[C@H]1C(Br)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is RFZKPBMOBZSXEG-HDKZTWHISA-N. The full InChI is InChI=1S/C26H26BrCl6NO8/c27-22-19(34-23(35)39-14-25(28,29)30)21(42-24(36)40-15-26(31,32)33)20(38-12-17-9-5-2-6-10-17)18(41-22)13-37-11-16-7-3-1-4-8-16/h1-10,18-22H,11-15H2,(H,34,35)/t18-,19-,20-,21-,22?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate?
[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 773.11 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 10771492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).