benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate

C52H52NO16P3 — CID 10534107

IUPACbenzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate
SMILESO=C(N[C@@H]1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OP1(=O)OCc2ccccc2CO1)OCc1ccccc1
InChIInChI=1S/C52H52NO16P3/c54-52(60-30-39-20-8-3-9-21-39)53-46-47(67-70(55)61-31-40-22-10-11-23-41(40)32-62-70)49(58-28-37-16-4-1-5-17-37)50(59-29-38-18-6-2-7-19-38)51(69-72(57)65-35-44-26-14-15-27-45(44)36-66-72)48(46)68-71(56)63-33-42-24-12-13-25-43(42)34-64-71/h1-27,46-51H,28-36H2,(H,53,54)/t46-,47-,48+,49-,50-,51-/m0/s1
InChIKeyPYZGFOPVHNKRDH-XUHNTZQUSA-N
MW1039.90 g/mol
LogP11.19
Rot. Bonds15

About benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate

benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate (PubChem CID 10534107) has the molecular formula C52H52NO16P3 and a molecular weight of 1039.90 g/mol. Its IUPAC name is benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate
PubChem CID10534107
Molecular FormulaC52H52NO16P3
Molecular Weight1039.90 g/mol
Exact Mass1039.25
IUPAC Namebenzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate
SMILESO=C(N[C@@H]1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OP1(=O)OCc2ccccc2CO1)OCc1ccccc1
InChIInChI=1S/C52H52NO16P3/c54-52(60-30-39-20-8-3-9-21-39)53-46-47(67-70(55)61-31-40-22-10-11-23-41(40)32-62-70)49(58-28-37-16-4-1-5-17-37)50(59-29-38-18-6-2-7-19-38)51(69-72(57)65-35-44-26-14-15-27-45(44)36-66-72)48(46)68-71(56)63-33-42-24-12-13-25-43(42)34-64-71/h1-27,46-51H,28-36H2,(H,53,54)/t46-,47-,48+,49-,50-,51-/m0/s1
InChIKeyPYZGFOPVHNKRDH-XUHNTZQUSA-N
XLogP11.19
TPSA191.07 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.90
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate (CID 10534107) is benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate is O=C(N[C@@H]1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OP1(=O)OCc2ccccc2CO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate?
The InChIKey is PYZGFOPVHNKRDH-XUHNTZQUSA-N. The full InChI is InChI=1S/C52H52NO16P3/c54-52(60-30-39-20-8-3-9-21-39)53-46-47(67-70(55)61-31-40-22-10-11-23-41(40)32-62-70)49(58-28-37-16-4-1-5-17-37)50(59-29-38-18-6-2-7-19-38)51(69-72(57)65-35-44-26-14-15-27-45(44)36-66-72)48(46)68-71(56)63-33-42-24-12-13-25-43(42)34-64-71/h1-27,46-51H,28-36H2,(H,53,54)/t46-,47-,48+,49-,50-,51-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate?
benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate has a molecular weight of 1039.90 g/mol, XLogP of 11.19, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,3R,4S,5R,6S)-2,3,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4,5-bis(phenylmethoxy)cyclohexyl]carbamate is sourced from PubChem (CID 10534107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).