phenyl bis[3-[(1R,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]propyl] phosphate

C42H63O12P — CID 44570793

IUPACphenyl bis[3-[(1R,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]propyl] phosphate
SMILESC[C@H]1[C@@H](CCCOP(=O)(OCCC[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)Oc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H63O12P/c1-26-16-18-33-28(3)35(46-37-41(33)31(26)20-22-39(5,48-37)51-53-41)14-10-24-44-55(43,50-30-12-8-7-9-13-30)45-25-11-15-36-29(4)34-19-17-27(2)32-21-23-40(6)49-38(47-36)42(32,34)54-52-40/h7-9,12-13,26-29,31-38H,10-11,14-25H2,1-6H3/t26-,27-,28-,29-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeySQOLELGMLMBYCG-VGPWWDKCSA-N
MW790.93 g/mol
LogP9.27
Rot. Bonds12

About phenyl bis[3-[(1R,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]propyl] phosphate

phenyl bis[3-[(1R,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]propyl] phosphate (PubChem CID 44570793) has the molecular formula C42H63O12P and a molecular weight of 790.93 g/mol. Its IUPAC name is phenyl bis[3-[(1R,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]propyl] phosphate.

Molecular Properties

Compound Namephenyl bis[3-[(1R,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]propyl] phosphate
PubChem CID44570793
Molecular FormulaC42H63O12P
Molecular Weight790.93 g/mol
Exact Mass790.41
IUPAC Namephenyl bis[3-[(1R,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]propyl] phosphate
SMILESC[C@H]1[C@@H](CCCOP(=O)(OCCC[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)Oc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H63O12P/c1-26-16-18-33-28(3)35(46-37-41(33)31(26)20-22-39(5,48-37)51-53-41)14-10-24-44-55(43,50-30-12-8-7-9-13-30)45-25-11-15-36-29(4)34-19-17-27(2)32-21-23-40(6)49-38(47-36)42(32,34)54-52-40/h7-9,12-13,26-29,31-38H,10-11,14-25H2,1-6H3/t26-,27-,28-,29-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeySQOLELGMLMBYCG-VGPWWDKCSA-N
XLogP9.27
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze phenyl bis[3-[(1R,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]propyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl bis[3-[(1R,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]propyl] phosphate?
The IUPAC name of phenyl bis[3-[(1R,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]propyl] phosphate (CID 44570793) is phenyl bis[3-[(1R,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]propyl] phosphate.
What is the SMILES notation for phenyl bis[3-[(1R,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]propyl] phosphate?
The canonical SMILES for phenyl bis[3-[(1R,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]propyl] phosphate is C[C@H]1[C@@H](CCCOP(=O)(OCCC[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)Oc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of phenyl bis[3-[(1R,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]propyl] phosphate?
The InChIKey is SQOLELGMLMBYCG-VGPWWDKCSA-N. The full InChI is InChI=1S/C42H63O12P/c1-26-16-18-33-28(3)35(46-37-41(33)31(26)20-22-39(5,48-37)51-53-41)14-10-24-44-55(43,50-30-12-8-7-9-13-30)45-25-11-15-36-29(4)34-19-17-27(2)32-21-23-40(6)49-38(47-36)42(32,34)54-52-40/h7-9,12-13,26-29,31-38H,10-11,14-25H2,1-6H3/t26-,27-,28-,29-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of phenyl bis[3-[(1R,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]propyl] phosphate?
phenyl bis[3-[(1R,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]propyl] phosphate has a molecular weight of 790.93 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl bis[3-[(1R,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]propyl] phosphate is sourced from PubChem (CID 44570793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).