(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate

C27H42O9P2 — CID 59660096

IUPAC(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
SMILESCC(CCCCCC(O)CCCCCC(C)(OP(=O)(O)O)c1ccccc1)(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C27H42O9P2/c1-26(35-37(29,30)31,23-15-7-3-8-16-23)21-13-5-11-19-25(28)20-12-6-14-22-27(2,36-38(32,33)34)24-17-9-4-10-18-24/h3-4,7-10,15-18,25,28H,5-6,11-14,19-22H2,1-2H3,(H2,29,30,31)(H2,32,33,34)
InChIKeyAINHEJFJJCVWON-UHFFFAOYSA-N
MW572.57 g/mol
LogP6.30
Rot. Bonds18

About (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate

(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate (PubChem CID 59660096) has the molecular formula C27H42O9P2 and a molecular weight of 572.57 g/mol. Its IUPAC name is (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
PubChem CID59660096
Molecular FormulaC27H42O9P2
Molecular Weight572.57 g/mol
Exact Mass572.23
IUPAC Name(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
SMILESCC(CCCCCC(O)CCCCCC(C)(OP(=O)(O)O)c1ccccc1)(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C27H42O9P2/c1-26(35-37(29,30)31,23-15-7-3-8-16-23)21-13-5-11-19-25(28)20-12-6-14-22-27(2,36-38(32,33)34)24-17-9-4-10-18-24/h3-4,7-10,15-18,25,28H,5-6,11-14,19-22H2,1-2H3,(H2,29,30,31)(H2,32,33,34)
InChIKeyAINHEJFJJCVWON-UHFFFAOYSA-N
XLogP6.30
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid
CID 59660179
dihydroxy-(2-phenyltetradecan-2-yloxy)-sulfanylidene-λ5-phosphane
CID 57312290
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid
CID 58097503
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
CID 175014468
(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate
CID 172697050
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
1-trityloxytetradecan-3-ol
CID 71342983

Frequently Asked Questions

What is the IUPAC name of (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate?
The IUPAC name of (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate (CID 59660096) is (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate?
The canonical SMILES for (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate is CC(CCCCCC(O)CCCCCC(C)(OP(=O)(O)O)c1ccccc1)(OP(=O)(O)O)c1ccccc1.
What is the InChIKey of (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate?
The InChIKey is AINHEJFJJCVWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O9P2/c1-26(35-37(29,30)31,23-15-7-3-8-16-23)21-13-5-11-19-25(28)20-12-6-14-22-27(2,36-38(32,33)34)24-17-9-4-10-18-24/h3-4,7-10,15-18,25,28H,5-6,11-14,19-22H2,1-2H3,(H2,29,30,31)(H2,32,33,34).
What are the key properties of (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate?
(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate has a molecular weight of 572.57 g/mol, XLogP of 6.30, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 59660096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).