dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate

C50H50O16P4 — CID 10510257

IUPACdibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate
SMILESO=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C=C[C@@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C50H50O16P4/c51-67(55-31-39-17-5-1-6-18-39,56-32-40-19-7-2-8-20-40)63-47-29-30-48(64-68(52,57-33-41-21-9-3-10-22-41)58-34-42-23-11-4-12-24-42)50(66-70(54)61-37-45-27-15-16-28-46(45)38-62-70)49(47)65-69(53)59-35-43-25-13-14-26-44(43)36-60-69/h1-30,47-50H,31-38H2/t47-,48-,49+,50+/m0/s1
InChIKeyWAXFBTZMOODYAC-NDQIPAMZSA-N
MW1030.83 g/mol
LogP12.89
Rot. Bonds20

About dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate

dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate (PubChem CID 10510257) has the molecular formula C50H50O16P4 and a molecular weight of 1030.83 g/mol. Its IUPAC name is dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate
PubChem CID10510257
Molecular FormulaC50H50O16P4
Molecular Weight1030.83 g/mol
Exact Mass1030.20
IUPAC Namedibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate
SMILESO=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C=C[C@@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C50H50O16P4/c51-67(55-31-39-17-5-1-6-18-39,56-32-40-19-7-2-8-20-40)63-47-29-30-48(64-68(52,57-33-41-21-9-3-10-22-41)58-34-42-23-11-4-12-24-42)50(66-70(54)61-37-45-27-15-16-28-46(45)38-62-70)49(47)65-69(53)59-35-43-25-13-14-26-44(43)36-60-69/h1-30,47-50H,31-38H2/t47-,48-,49+,50+/m0/s1
InChIKeyWAXFBTZMOODYAC-NDQIPAMZSA-N
XLogP12.89
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.83
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate?
The IUPAC name of dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate (CID 10510257) is dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate.
What is the SMILES notation for dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate?
The canonical SMILES for dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate is O=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C=C[C@@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OCc2ccccc2CO1.
What is the InChIKey of dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate?
The InChIKey is WAXFBTZMOODYAC-NDQIPAMZSA-N. The full InChI is InChI=1S/C50H50O16P4/c51-67(55-31-39-17-5-1-6-18-39,56-32-40-19-7-2-8-20-40)63-47-29-30-48(64-68(52,57-33-41-21-9-3-10-22-41)58-34-42-23-11-4-12-24-42)50(66-70(54)61-37-45-27-15-16-28-46(45)38-62-70)49(47)65-69(53)59-35-43-25-13-14-26-44(43)36-60-69/h1-30,47-50H,31-38H2/t47-,48-,49+,50+/m0/s1.
What are the key properties of dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate?
dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate has a molecular weight of 1030.83 g/mol, XLogP of 12.89, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate is sourced from PubChem (CID 10510257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).