[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate

C23H27O10P — CID 134133497

IUPAC[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OP(=O)(OC(C)C)OC(C)C)cc3o2)cc(OC)c1O
InChIInChI=1S/C23H27O10P/c1-12(2)31-34(27,32-13(3)4)33-15-9-16(24)22-17(25)11-18(30-19(22)10-15)14-7-20(28-5)23(26)21(8-14)29-6/h7-13,24,26H,1-6H3
InChIKeySQCSMLHITFXVBP-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.23
Rot. Bonds9

About [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate

[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate (PubChem CID 134133497) has the molecular formula C23H27O10P and a molecular weight of 494.43 g/mol. Its IUPAC name is [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate.

Molecular Properties

Compound Name[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate
PubChem CID134133497
Molecular FormulaC23H27O10P
Molecular Weight494.43 g/mol
Exact Mass494.13
IUPAC Name[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OP(=O)(OC(C)C)OC(C)C)cc3o2)cc(OC)c1O
InChIInChI=1S/C23H27O10P/c1-12(2)31-34(27,32-13(3)4)33-15-9-16(24)22-17(25)11-18(30-19(22)10-15)14-7-20(28-5)23(26)21(8-14)29-6/h7-13,24,26H,1-6H3
InChIKeySQCSMLHITFXVBP-UHFFFAOYSA-N
XLogP5.23
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one;5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one;5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;methane
CID 162082533
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 66790913
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 155067018
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
(3S,6S)-6-[2-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70698919
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162817433
3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 162986364
(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162964517
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate?
The IUPAC name of [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate (CID 134133497) is [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate.
What is the SMILES notation for [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate?
The canonical SMILES for [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate is COc1cc(-c2cc(=O)c3c(O)cc(OP(=O)(OC(C)C)OC(C)C)cc3o2)cc(OC)c1O.
What is the InChIKey of [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate?
The InChIKey is SQCSMLHITFXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27O10P/c1-12(2)31-34(27,32-13(3)4)33-15-9-16(24)22-17(25)11-18(30-19(22)10-15)14-7-20(28-5)23(26)21(8-14)29-6/h7-13,24,26H,1-6H3.
What are the key properties of [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate?
[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate has a molecular weight of 494.43 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl] dipropan-2-yl phosphate is sourced from PubChem (CID 134133497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).