bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate

C33H57O12P — CID 171402334

IUPACbis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate
SMILESCOP(=O)(OC1CCC2(CC1)OOC1(CCC(C(C)(C)C)CC1)OO2)OC1CCC2(CC1)OOC1(CCC(C(C)(C)C)CC1)OO2
InChIInChI=1S/C33H57O12P/c1-28(2,3)24-8-16-30(17-9-24)38-42-32(43-39-30)20-12-26(13-21-32)36-46(34,35-7)37-27-14-22-33(23-15-27)44-40-31(41-45-33)18-10-25(11-19-31)29(4,5)6/h24-27H,8-23H2,1-7H3
InChIKeyPWOSMPVBQQNQCW-UHFFFAOYSA-N
MW676.78 g/mol
LogP8.74
Rot. Bonds5

About bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate

bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate (PubChem CID 171402334) has the molecular formula C33H57O12P and a molecular weight of 676.78 g/mol. Its IUPAC name is bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate.

Molecular Properties

Compound Namebis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate
PubChem CID171402334
Molecular FormulaC33H57O12P
Molecular Weight676.78 g/mol
Exact Mass676.36
IUPAC Namebis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate
SMILESCOP(=O)(OC1CCC2(CC1)OOC1(CCC(C(C)(C)C)CC1)OO2)OC1CCC2(CC1)OOC1(CCC(C(C)(C)C)CC1)OO2
InChIInChI=1S/C33H57O12P/c1-28(2,3)24-8-16-30(17-9-24)38-42-32(43-39-30)20-12-26(13-21-32)36-46(34,35-7)37-27-14-22-33(23-15-27)44-40-31(41-45-33)18-10-25(11-19-31)29(4,5)6/h24-27H,8-23H2,1-7H3
InChIKeyPWOSMPVBQQNQCW-UHFFFAOYSA-N
XLogP8.74
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 58.74
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 bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate?
The IUPAC name of bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate (CID 171402334) is bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate.
What is the SMILES notation for bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate?
The canonical SMILES for bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate is COP(=O)(OC1CCC2(CC1)OOC1(CCC(C(C)(C)C)CC1)OO2)OC1CCC2(CC1)OOC1(CCC(C(C)(C)C)CC1)OO2.
What is the InChIKey of bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate?
The InChIKey is PWOSMPVBQQNQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57O12P/c1-28(2,3)24-8-16-30(17-9-24)38-42-32(43-39-30)20-12-26(13-21-32)36-46(34,35-7)37-27-14-22-33(23-15-27)44-40-31(41-45-33)18-10-25(11-19-31)29(4,5)6/h24-27H,8-23H2,1-7H3.
What are the key properties of bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate?
bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate has a molecular weight of 676.78 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate is sourced from PubChem (CID 171402334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).