[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate

C15H17O8P — CID 22674028

IUPAC[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
SMILESCC(c1cccc(O)c1)C(O)c1c(O)cc(O)cc1OP(=O)(O)O
InChIInChI=1S/C15H17O8P/c1-8(9-3-2-4-10(16)5-9)15(19)14-12(18)6-11(17)7-13(14)23-24(20,21)22/h2-8,15-19H,1H3,(H2,20,21,22)
InChIKeyUMLHSMFACYNFAD-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.11
Rot. Bonds5

About [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate

[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate (PubChem CID 22674028) has the molecular formula C15H17O8P and a molecular weight of 356.27 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
PubChem CID22674028
Molecular FormulaC15H17O8P
Molecular Weight356.27 g/mol
Exact Mass356.07
IUPAC Name[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
SMILESCC(c1cccc(O)c1)C(O)c1c(O)cc(O)cc1OP(=O)(O)O
InChIInChI=1S/C15H17O8P/c1-8(9-3-2-4-10(16)5-9)15(19)14-12(18)6-11(17)7-13(14)23-24(20,21)22/h2-8,15-19H,1H3,(H2,20,21,22)
InChIKeyUMLHSMFACYNFAD-UHFFFAOYSA-N
XLogP2.11
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.27
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
The IUPAC name of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate (CID 22674028) is [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate is CC(c1cccc(O)c1)C(O)c1c(O)cc(O)cc1OP(=O)(O)O.
What is the InChIKey of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
The InChIKey is UMLHSMFACYNFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O8P/c1-8(9-3-2-4-10(16)5-9)15(19)14-12(18)6-11(17)7-13(14)23-24(20,21)22/h2-8,15-19H,1H3,(H2,20,21,22).
What are the key properties of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate has a molecular weight of 356.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 22674028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).