[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate

C12H12O8P- — CID 100984117

IUPAC[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate
SMILESO=c1ccc2cc(OCC(CO)OP(=O)([O-])O)ccc2o1
InChIInChI=1S/C12H13O8P/c13-6-10(20-21(15,16)17)7-18-9-2-3-11-8(5-9)1-4-12(14)19-11/h1-5,10,13H,6-7H2,(H2,15,16,17)/p-1
InChIKeyLXEFKRAWONDOKQ-UHFFFAOYSA-M
MW315.19 g/mol
LogP0.01
Rot. Bonds6

About [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate

[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate (PubChem CID 100984117) has the molecular formula C12H12O8P- and a molecular weight of 315.19 g/mol. Its IUPAC name is [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate
PubChem CID100984117
Molecular FormulaC12H12O8P-
Molecular Weight315.19 g/mol
Exact Mass315.03
IUPAC Name[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate
SMILESO=c1ccc2cc(OCC(CO)OP(=O)([O-])O)ccc2o1
InChIInChI=1S/C12H13O8P/c13-6-10(20-21(15,16)17)7-18-9-2-3-11-8(5-9)1-4-12(14)19-11/h1-5,10,13H,6-7H2,(H2,15,16,17)/p-1
InChIKeyLXEFKRAWONDOKQ-UHFFFAOYSA-M
XLogP0.01
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 50.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate?
The IUPAC name of [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate (CID 100984117) is [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate.
What is the SMILES notation for [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate?
The canonical SMILES for [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate is O=c1ccc2cc(OCC(CO)OP(=O)([O-])O)ccc2o1.
What is the InChIKey of [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate?
The InChIKey is LXEFKRAWONDOKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13O8P/c13-6-10(20-21(15,16)17)7-18-9-2-3-11-8(5-9)1-4-12(14)19-11/h1-5,10,13H,6-7H2,(H2,15,16,17)/p-1.
What are the key properties of [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate?
[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate has a molecular weight of 315.19 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 100984117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).