benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate

C38H39Cl3NO12P — CID 163300004

IUPACbenzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
SMILESO=C(N[C@H]1C(O)O[C@H](COC(=O)OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OCc1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C38H39Cl3NO12P/c39-38(40,41)26-50-36(44)42-32-34(47-21-27-13-5-1-6-14-27)33(31(53-35(32)43)25-49-37(45)48-22-28-15-7-2-8-16-28)54-55(46,51-23-29-17-9-3-10-18-29)52-24-30-19-11-4-12-20-30/h1-20,31-35,43H,21-26H2,(H,42,44)/t31-,32-,33-,34-,35?/m1/s1
InChIKeyKSTJDBUZRNOTOS-GMFYOBPESA-N
MW839.06 g/mol
LogP8.03
Rot. Bonds17

About benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate

benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate (PubChem CID 163300004) has the molecular formula C38H39Cl3NO12P and a molecular weight of 839.06 g/mol. Its IUPAC name is benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
PubChem CID163300004
Molecular FormulaC38H39Cl3NO12P
Molecular Weight839.06 g/mol
Exact Mass837.13
IUPAC Namebenzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
SMILESO=C(N[C@H]1C(O)O[C@H](COC(=O)OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OCc1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C38H39Cl3NO12P/c39-38(40,41)26-50-36(44)42-32-34(47-21-27-13-5-1-6-14-27)33(31(53-35(32)43)25-49-37(45)48-22-28-15-7-2-8-16-28)54-55(46,51-23-29-17-9-3-10-18-29)52-24-30-19-11-4-12-20-30/h1-20,31-35,43H,21-26H2,(H,42,44)/t31-,32-,33-,34-,35?/m1/s1
InChIKeyKSTJDBUZRNOTOS-GMFYOBPESA-N
XLogP8.03
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
The IUPAC name of 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) is benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
The canonical SMILES for benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate is O=C(N[C@H]1C(O)O[C@H](COC(=O)OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OCc1ccccc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
The InChIKey is KSTJDBUZRNOTOS-GMFYOBPESA-N. The full InChI is InChI=1S/C38H39Cl3NO12P/c39-38(40,41)26-50-36(44)42-32-34(47-21-27-13-5-1-6-14-27)33(31(53-35(32)43)25-49-37(45)48-22-28-15-7-2-8-16-28)54-55(46,51-23-29-17-9-3-10-18-29)52-24-30-19-11-4-12-20-30/h1-20,31-35,43H,21-26H2,(H,42,44)/t31-,32-,33-,34-,35?/m1/s1.
What are the key properties of benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate has a molecular weight of 839.06 g/mol, XLogP of 8.03, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate is sourced from PubChem (CID 163300004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).