2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate

C34H38Cl3NO8 — CID 139836759

IUPAC2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
SMILESC=CCO[C@H]1O[C@H](COCOCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C34H38Cl3NO8/c1-2-18-42-32-29(38-33(39)45-23-34(35,36)37)31(44-21-27-16-10-5-11-17-27)30(43-20-26-14-8-4-9-15-26)28(46-32)22-41-24-40-19-25-12-6-3-7-13-25/h2-17,28-32H,1,18-24H2,(H,38,39)/t28-,29-,30-,31-,32+/m1/s1
InChIKeyPTPODKFGNJXLGU-ROQXEPJXSA-N
MW695.04 g/mol
LogP6.74
Rot. Bonds17

About 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate (PubChem CID 139836759) has the molecular formula C34H38Cl3NO8 and a molecular weight of 695.04 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
PubChem CID139836759
Molecular FormulaC34H38Cl3NO8
Molecular Weight695.04 g/mol
Exact Mass693.17
IUPAC Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
SMILESC=CCO[C@H]1O[C@H](COCOCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C34H38Cl3NO8/c1-2-18-42-32-29(38-33(39)45-23-34(35,36)37)31(44-21-27-16-10-5-11-17-27)30(43-20-26-14-8-4-9-15-26)28(46-32)22-41-24-40-19-25-12-6-3-7-13-25/h2-17,28-32H,1,18-24H2,(H,38,39)/t28-,29-,30-,31-,32+/m1/s1
InChIKeyPTPODKFGNJXLGU-ROQXEPJXSA-N
XLogP6.74
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.04
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 11181932
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
[(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
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
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
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 23628790
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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?
The IUPAC name of 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) is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate is C=CCO[C@H]1O[C@H](COCOCc2ccccc2)[C@@H](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)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?
The InChIKey is PTPODKFGNJXLGU-ROQXEPJXSA-N. The full InChI is InChI=1S/C34H38Cl3NO8/c1-2-18-42-32-29(38-33(39)45-23-34(35,36)37)31(44-21-27-16-10-5-11-17-27)30(43-20-26-14-8-4-9-15-26)28(46-32)22-41-24-40-19-25-12-6-3-7-13-25/h2-17,28-32H,1,18-24H2,(H,38,39)/t28-,29-,30-,31-,32+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate has a molecular weight of 695.04 g/mol, XLogP of 6.74, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate is sourced from PubChem (CID 139836759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).