[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate

C16H19O8P — CID 22673484

IUPAC[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate
SMILESCCC(c1ccc(O)cc1)C(O)(O)c1c(O)cccc1OP(=O)(O)O
InChIInChI=1S/C16H19O8P/c1-2-12(10-6-8-11(17)9-7-10)16(19,20)15-13(18)4-3-5-14(15)24-25(21,22)23/h3-9,12,17-20H,2H2,1H3,(H2,21,22,23)
InChIKeyAPRPEKSZBFWZJU-UHFFFAOYSA-N
MW370.29 g/mol
LogP1.90
Rot. Bonds6

About [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate

[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate (PubChem CID 22673484) has the molecular formula C16H19O8P and a molecular weight of 370.29 g/mol. Its IUPAC name is [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate
PubChem CID22673484
Molecular FormulaC16H19O8P
Molecular Weight370.29 g/mol
Exact Mass370.08
IUPAC Name[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate
SMILESCCC(c1ccc(O)cc1)C(O)(O)c1c(O)cccc1OP(=O)(O)O
InChIInChI=1S/C16H19O8P/c1-2-12(10-6-8-11(17)9-7-10)16(19,20)15-13(18)4-3-5-14(15)24-25(21,22)23/h3-9,12,17-20H,2H2,1H3,(H2,21,22,23)
InChIKeyAPRPEKSZBFWZJU-UHFFFAOYSA-N
XLogP1.90
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.29
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate?
The IUPAC name of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate (CID 22673484) is [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate?
The canonical SMILES for [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate is CCC(c1ccc(O)cc1)C(O)(O)c1c(O)cccc1OP(=O)(O)O.
What is the InChIKey of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate?
The InChIKey is APRPEKSZBFWZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O8P/c1-2-12(10-6-8-11(17)9-7-10)16(19,20)15-13(18)4-3-5-14(15)24-25(21,22)23/h3-9,12,17-20H,2H2,1H3,(H2,21,22,23).
What are the key properties of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate?
[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 370.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 22673484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).