[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C40H69N3O15P2 — CID 142463322

IUPAC[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC/C(=C/CCn1cc(CC(C)(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn1)CC/C=C(\C)CO
InChIInChI=1S/C40H69N3O15P2/c1-29(18-16-19-30(2)24-44)20-17-21-43-23-31(41-42-43)22-40(15,59(49,55-25-51-32(45)36(3,4)5)56-26-52-33(46)37(6,7)8)60(50,57-27-53-34(47)38(9,10)11)58-28-54-35(48)39(12,13)14/h19-20,23,44H,16-18,21-22,24-28H2,1-15H3/b29-20-,30-19+
InChIKeyKOKLJFLOVQHKKA-ACQONMJESA-N
MW893.95 g/mol
LogP8.23
Rot. Bonds23

About [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 142463322) has the molecular formula C40H69N3O15P2 and a molecular weight of 893.95 g/mol. Its IUPAC name is [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID142463322
Molecular FormulaC40H69N3O15P2
Molecular Weight893.95 g/mol
Exact Mass893.42
IUPAC Name[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC/C(=C/CCn1cc(CC(C)(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn1)CC/C=C(\C)CO
InChIInChI=1S/C40H69N3O15P2/c1-29(18-16-19-30(2)24-44)20-17-21-43-23-31(41-42-43)22-40(15,59(49,55-25-51-32(45)36(3,4)5)56-26-52-33(46)37(6,7)8)60(50,57-27-53-34(47)38(9,10)11)58-28-54-35(48)39(12,13)14/h19-20,23,44H,16-18,21-22,24-28H2,1-15H3/b29-20-,30-19+
InChIKeyKOKLJFLOVQHKKA-ACQONMJESA-N
XLogP8.23
TPSA227.20 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.95
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 142463322) is [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C/C(=C/CCn1cc(CC(C)(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn1)CC/C=C(\C)CO.
What is the InChIKey of [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is KOKLJFLOVQHKKA-ACQONMJESA-N. The full InChI is InChI=1S/C40H69N3O15P2/c1-29(18-16-19-30(2)24-44)20-17-21-43-23-31(41-42-43)22-40(15,59(49,55-25-51-32(45)36(3,4)5)56-26-52-33(46)37(6,7)8)60(50,57-27-53-34(47)38(9,10)11)58-28-54-35(48)39(12,13)14/h19-20,23,44H,16-18,21-22,24-28H2,1-15H3/b29-20-,30-19+.
What are the key properties of [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 893.95 g/mol, XLogP of 8.23, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142463322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).