[2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate

C48H76O16P2 — CID 11714975

IUPAC[2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCc1cc(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1COP(=O)(OCC)OCC
InChIInChI=1S/C48H76O16P2/c1-11-51-65(49,52-12-2)55-27-35-23-33(25-41-31(7)39-17-15-29(5)37-19-21-45(9)59-43(57-41)47(37,39)63-61-45)34(24-36(35)28-56-66(50,53-13-3)54-14-4)26-42-32(8)40-18-16-30(6)38-20-22-46(10)60-44(58-42)48(38,40)64-62-46/h23-24,29-32,37-44H,11-22,25-28H2,1-10H3/t29-,30-,31-,32-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-/m1/s1
InChIKeyMQUHWSOQPIDDIV-CUAVWCJBSA-N
MW971.07 g/mol
LogP10.67
Rot. Bonds18

About [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate

[2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate (PubChem CID 11714975) has the molecular formula C48H76O16P2 and a molecular weight of 971.07 g/mol. Its IUPAC name is [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate.

Molecular Properties

Compound Name[2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate
PubChem CID11714975
Molecular FormulaC48H76O16P2
Molecular Weight971.07 g/mol
Exact Mass970.46
IUPAC Name[2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCc1cc(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1COP(=O)(OCC)OCC
InChIInChI=1S/C48H76O16P2/c1-11-51-65(49,52-12-2)55-27-35-23-33(25-41-31(7)39-17-15-29(5)37-19-21-45(9)59-43(57-41)47(37,39)63-61-45)34(24-36(35)28-56-66(50,53-13-3)54-14-4)26-42-32(8)40-18-16-30(6)38-20-22-46(10)60-44(58-42)48(38,40)64-62-46/h23-24,29-32,37-44H,11-22,25-28H2,1-10H3/t29-,30-,31-,32-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-/m1/s1
InChIKeyMQUHWSOQPIDDIV-CUAVWCJBSA-N
XLogP10.67
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.07
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate?
The IUPAC name of [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate (CID 11714975) is [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate.
What is the SMILES notation for [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate?
The canonical SMILES for [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate is CCOP(=O)(OCC)OCc1cc(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1COP(=O)(OCC)OCC.
What is the InChIKey of [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate?
The InChIKey is MQUHWSOQPIDDIV-CUAVWCJBSA-N. The full InChI is InChI=1S/C48H76O16P2/c1-11-51-65(49,52-12-2)55-27-35-23-33(25-41-31(7)39-17-15-29(5)37-19-21-45(9)59-43(57-41)47(37,39)63-61-45)34(24-36(35)28-56-66(50,53-13-3)54-14-4)26-42-32(8)40-18-16-30(6)38-20-22-46(10)60-44(58-42)48(38,40)64-62-46/h23-24,29-32,37-44H,11-22,25-28H2,1-10H3/t29-,30-,31-,32-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-/m1/s1.
What are the key properties of [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate?
[2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate has a molecular weight of 971.07 g/mol, XLogP of 10.67, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethoxyphosphoryloxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methyl diethyl phosphate is sourced from PubChem (CID 11714975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).