[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate

C15H17O7P — CID 22673661

IUPAC[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
SMILESCC(c1ccc(O)cc1)C(O)c1ccc(O)cc1OP(=O)(O)O
InChIInChI=1S/C15H17O7P/c1-9(10-2-4-11(16)5-3-10)15(18)13-7-6-12(17)8-14(13)22-23(19,20)21/h2-9,15-18H,1H3,(H2,19,20,21)
InChIKeyJODIDTNRVBBOKP-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.41
Rot. Bonds5

About [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate

[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate (PubChem CID 22673661) has the molecular formula C15H17O7P and a molecular weight of 340.27 g/mol. Its IUPAC name is [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
PubChem CID22673661
Molecular FormulaC15H17O7P
Molecular Weight340.27 g/mol
Exact Mass340.07
IUPAC Name[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
SMILESCC(c1ccc(O)cc1)C(O)c1ccc(O)cc1OP(=O)(O)O
InChIInChI=1S/C15H17O7P/c1-9(10-2-4-11(16)5-3-10)15(18)13-7-6-12(17)8-14(13)22-23(19,20)21/h2-9,15-18H,1H3,(H2,19,20,21)
InChIKeyJODIDTNRVBBOKP-UHFFFAOYSA-N
XLogP2.41
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
The IUPAC name of [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate (CID 22673661) is [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate is CC(c1ccc(O)cc1)C(O)c1ccc(O)cc1OP(=O)(O)O.
What is the InChIKey of [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
The InChIKey is JODIDTNRVBBOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O7P/c1-9(10-2-4-11(16)5-3-10)15(18)13-7-6-12(17)8-14(13)22-23(19,20)21/h2-9,15-18H,1H3,(H2,19,20,21).
What are the key properties of [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate?
[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate has a molecular weight of 340.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 22673661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).