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

C40H43Cl3NO10P — CID 67538595

IUPAC2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C40H43Cl3NO10P/c1-2-23-48-38-35(44-39(45)50-29-40(41,42)43)37(49-25-31-17-9-4-10-18-31)36(34(53-38)28-47-24-30-15-7-3-8-16-30)54-55(46,51-26-32-19-11-5-12-20-32)52-27-33-21-13-6-14-22-33/h2-22,34-38H,1,23-29H2,(H,44,45)/t34-,35-,36-,37-,38+/m1/s1
InChIKeyBUUHEBUJFYHQNM-WFGAWLSZSA-N
MW835.11 g/mol
LogP9.11
Rot. Bonds20

About 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

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 (PubChem CID 67538595) has the molecular formula C40H43Cl3NO10P and a molecular weight of 835.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
PubChem CID67538595
Molecular FormulaC40H43Cl3NO10P
Molecular Weight835.11 g/mol
Exact Mass833.17
IUPAC Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C40H43Cl3NO10P/c1-2-23-48-38-35(44-39(45)50-29-40(41,42)43)37(49-25-31-17-9-4-10-18-31)36(34(53-38)28-47-24-30-15-7-3-8-16-30)54-55(46,51-26-32-19-11-5-12-20-32)52-27-33-21-13-6-14-22-33/h2-22,34-38H,1,23-29H2,(H,44,45)/t34-,35-,36-,37-,38+/m1/s1
InChIKeyBUUHEBUJFYHQNM-WFGAWLSZSA-N
XLogP9.11
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944
benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
CID 163300004
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
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate
CID 102233178
[(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 132506201
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 11181932
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
[(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
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
CID 102400274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is BUUHEBUJFYHQNM-WFGAWLSZSA-N. The full InChI is InChI=1S/C40H43Cl3NO10P/c1-2-23-48-38-35(44-39(45)50-29-40(41,42)43)37(49-25-31-17-9-4-10-18-31)36(34(53-38)28-47-24-30-15-7-3-8-16-30)54-55(46,51-26-32-19-11-5-12-20-32)52-27-33-21-13-6-14-22-33/h2-22,34-38H,1,23-29H2,(H,44,45)/t34-,35-,36-,37-,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 835.11 g/mol, XLogP of 9.11, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67538595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).