[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate

C16H19O7P — CID 22673972

IUPAC[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
SMILESCCC(c1cccc(O)c1)C(O)c1cc(O)ccc1OP(=O)(O)O
InChIInChI=1S/C16H19O7P/c1-2-13(10-4-3-5-11(17)8-10)16(19)14-9-12(18)6-7-15(14)23-24(20,21)22/h3-9,13,16-19H,2H2,1H3,(H2,20,21,22)
InChIKeyQMRUGYDQMDIQSB-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.80
Rot. Bonds6

About [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate

[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate (PubChem CID 22673972) has the molecular formula C16H19O7P and a molecular weight of 354.30 g/mol. Its IUPAC name is [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
PubChem CID22673972
Molecular FormulaC16H19O7P
Molecular Weight354.30 g/mol
Exact Mass354.09
IUPAC Name[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
SMILESCCC(c1cccc(O)c1)C(O)c1cc(O)ccc1OP(=O)(O)O
InChIInChI=1S/C16H19O7P/c1-2-13(10-4-3-5-11(17)8-10)16(19)14-9-12(18)6-7-15(14)23-24(20,21)22/h3-9,13,16-19H,2H2,1H3,(H2,20,21,22)
InChIKeyQMRUGYDQMDIQSB-UHFFFAOYSA-N
XLogP2.80
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 70147900
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid
CID 22673883
[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
CID 22674028
[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
CID 22673661
[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
CID 22234939
[5-hydroxy-2-[2-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673753
(7-hydroxynaphthalen-1-yl) dihydrogen phosphate
CID 153322561
[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid
CID 57291625
1-(5-fluoro-2-methoxyphenyl)-2-phenylbutan-1-ol
CID 61086906
[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 70148143
[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 22673898

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate (CID 22673972) is [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate is CCC(c1cccc(O)c1)C(O)c1cc(O)ccc1OP(=O)(O)O.
What is the InChIKey of [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The InChIKey is QMRUGYDQMDIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O7P/c1-2-13(10-4-3-5-11(17)8-10)16(19)14-9-12(18)6-7-15(14)23-24(20,21)22/h3-9,13,16-19H,2H2,1H3,(H2,20,21,22).
What are the key properties of [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate has a molecular weight of 354.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 22673972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).