phenyl bis[2-[(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]ethyl] phosphate

C40H59O12P — CID 12991795

IUPACphenyl bis[2-[(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]ethyl] phosphate
SMILESC[C@H]1[C@@H](CCOP(=O)(OCC[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/C40H59O12P/c1-24-12-14-31-26(3)33(44-35-39(31)29(24)16-20-37(5,46-35)49-51-39)18-22-42-53(41,48-28-10-8-7-9-11-28)43-23-19-34-27(4)32-15-13-25(2)30-17-21-38(6)47-36(45-34)40(30,32)52-50-38/h7-11,24-27,29-36H,12-23H2,1-6H3/t24-,25-,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyUTIOKCLJSDBRMF-IFZSENKQSA-N
MW762.87 g/mol
LogP8.49
Rot. Bonds10

About phenyl bis[2-[(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]ethyl] phosphate

phenyl bis[2-[(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]ethyl] phosphate (PubChem CID 12991795) has the molecular formula C40H59O12P and a molecular weight of 762.87 g/mol. Its IUPAC name is phenyl bis[2-[(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]ethyl] phosphate.

Molecular Properties

Compound Namephenyl bis[2-[(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]ethyl] phosphate
PubChem CID12991795
Molecular FormulaC40H59O12P
Molecular Weight762.87 g/mol
Exact Mass762.37
IUPAC Namephenyl bis[2-[(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]ethyl] phosphate
SMILESC[C@H]1[C@@H](CCOP(=O)(OCC[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/C40H59O12P/c1-24-12-14-31-26(3)33(44-35-39(31)29(24)16-20-37(5,46-35)49-51-39)18-22-42-53(41,48-28-10-8-7-9-11-28)43-23-19-34-27(4)32-15-13-25(2)30-17-21-38(6)47-36(45-34)40(30,32)52-50-38/h7-11,24-27,29-36H,12-23H2,1-6H3/t24-,25-,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyUTIOKCLJSDBRMF-IFZSENKQSA-N
XLogP8.49
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze phenyl bis[2-[(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]ethyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl bis[2-[(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]ethyl] phosphate?
The IUPAC name of phenyl bis[2-[(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]ethyl] phosphate (CID 12991795) is phenyl bis[2-[(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]ethyl] phosphate.
What is the SMILES notation for phenyl bis[2-[(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]ethyl] phosphate?
The canonical SMILES for phenyl bis[2-[(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]ethyl] phosphate is C[C@H]1[C@@H](CCOP(=O)(OCC[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[2-[(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]ethyl] phosphate?
The InChIKey is UTIOKCLJSDBRMF-IFZSENKQSA-N. The full InChI is InChI=1S/C40H59O12P/c1-24-12-14-31-26(3)33(44-35-39(31)29(24)16-20-37(5,46-35)49-51-39)18-22-42-53(41,48-28-10-8-7-9-11-28)43-23-19-34-27(4)32-15-13-25(2)30-17-21-38(6)47-36(45-34)40(30,32)52-50-38/h7-11,24-27,29-36H,12-23H2,1-6H3/t24-,25-,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1.
What are the key properties of phenyl bis[2-[(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]ethyl] phosphate?
phenyl bis[2-[(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]ethyl] phosphate has a molecular weight of 762.87 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl bis[2-[(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]ethyl] phosphate is sourced from PubChem (CID 12991795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).