hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid

C27H29O9P — CID 54353454

IUPAChydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
SMILESO=C(CCC(C(=O)OCc1ccccc1)C(OCc1ccccc1)P(=O)(O)OO)OCc1ccccc1
InChIInChI=1S/C27H29O9P/c28-25(33-18-21-10-4-1-5-11-21)17-16-24(26(29)34-19-22-12-6-2-7-13-22)27(37(31,32)36-30)35-20-23-14-8-3-9-15-23/h1-15,24,27,30H,16-20H2,(H,31,32)
InChIKeyUHKOULVQMAHERK-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.09
Rot. Bonds14

About hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid

hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid (PubChem CID 54353454) has the molecular formula C27H29O9P and a molecular weight of 528.49 g/mol. Its IUPAC name is hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid.

Molecular Properties

Compound Namehydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
PubChem CID54353454
Molecular FormulaC27H29O9P
Molecular Weight528.49 g/mol
Exact Mass528.15
IUPAC Namehydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
SMILESO=C(CCC(C(=O)OCc1ccccc1)C(OCc1ccccc1)P(=O)(O)OO)OCc1ccccc1
InChIInChI=1S/C27H29O9P/c28-25(33-18-21-10-4-1-5-11-21)17-16-24(26(29)34-19-22-12-6-2-7-13-22)27(37(31,32)36-30)35-20-23-14-8-3-9-15-23/h1-15,24,27,30H,16-20H2,(H,31,32)
InChIKeyUHKOULVQMAHERK-UHFFFAOYSA-N
XLogP5.09
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
CID 87643982
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
benzyl (4S)-4-fluoropentanoate
CID 162416936
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
CID 173397882
CID 173397882
dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
CID 11050062
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 4-(methylideneamino)-4-oxobutanoate
CID 145216142
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268

Frequently Asked Questions

What is the IUPAC name of hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid?
The IUPAC name of hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid (CID 54353454) is hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid.
What is the SMILES notation for hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid?
The canonical SMILES for hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid is O=C(CCC(C(=O)OCc1ccccc1)C(OCc1ccccc1)P(=O)(O)OO)OCc1ccccc1.
What is the InChIKey of hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid?
The InChIKey is UHKOULVQMAHERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O9P/c28-25(33-18-21-10-4-1-5-11-21)17-16-24(26(29)34-19-22-12-6-2-7-13-22)27(37(31,32)36-30)35-20-23-14-8-3-9-15-23/h1-15,24,27,30H,16-20H2,(H,31,32).
What are the key properties of hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid?
hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid has a molecular weight of 528.49 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid is sourced from PubChem (CID 54353454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).