[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate

C13H16O11P2 — CID 58868552

IUPAC[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate
SMILESO=c1ccc2ccc(OCCC(COP(=O)(O)O)OP(=O)(O)O)cc2o1
InChIInChI=1S/C13H16O11P2/c14-13-4-2-9-1-3-10(7-12(9)23-13)21-6-5-11(24-26(18,19)20)8-22-25(15,16)17/h1-4,7,11H,5-6,8H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyTUBOJSOQOHRZKM-UHFFFAOYSA-N
MW410.21 g/mol
LogP1.15
Rot. Bonds9

About [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate

[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate (PubChem CID 58868552) has the molecular formula C13H16O11P2 and a molecular weight of 410.21 g/mol. Its IUPAC name is [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate
PubChem CID58868552
Molecular FormulaC13H16O11P2
Molecular Weight410.21 g/mol
Exact Mass410.02
IUPAC Name[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate
SMILESO=c1ccc2ccc(OCCC(COP(=O)(O)O)OP(=O)(O)O)cc2o1
InChIInChI=1S/C13H16O11P2/c14-13-4-2-9-1-3-10(7-12(9)23-13)21-6-5-11(24-26(18,19)20)8-22-25(15,16)17/h1-4,7,11H,5-6,8H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyTUBOJSOQOHRZKM-UHFFFAOYSA-N
XLogP1.15
TPSA172.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one
CID 101367747
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
CID 90188860
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
N-[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl]acetamide
CID 58868501
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate?
The IUPAC name of [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate (CID 58868552) is [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate is O=c1ccc2ccc(OCCC(COP(=O)(O)O)OP(=O)(O)O)cc2o1.
What is the InChIKey of [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate?
The InChIKey is TUBOJSOQOHRZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O11P2/c14-13-4-2-9-1-3-10(7-12(9)23-13)21-6-5-11(24-26(18,19)20)8-22-25(15,16)17/h1-4,7,11H,5-6,8H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate?
[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate has a molecular weight of 410.21 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 58868552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).