[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate

C23H19FO10 — CID 178057088

IUPAC[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2Cc3c(O)cccc3OC2c2cc(O)c(O)c(O)c2)c(F)c(O)c1O
InChIInChI=1S/C23H19FO10/c1-32-16-8-11(18(24)21(30)20(16)29)23(31)34-17-7-10-12(25)3-2-4-15(10)33-22(17)9-5-13(26)19(28)14(27)6-9/h2-6,8,17,22,25-30H,7H2,1H3/t17-,22?/m1/s1
InChIKeyXSFRTAXXPRDVDA-PLEWWHCXSA-N
MW474.39 g/mol
LogP2.97
Rot. Bonds4

About [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate

[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate (PubChem CID 178057088) has the molecular formula C23H19FO10 and a molecular weight of 474.39 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate
PubChem CID178057088
Molecular FormulaC23H19FO10
Molecular Weight474.39 g/mol
Exact Mass474.10
IUPAC Name[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2Cc3c(O)cccc3OC2c2cc(O)c(O)c(O)c2)c(F)c(O)c1O
InChIInChI=1S/C23H19FO10/c1-32-16-8-11(18(24)21(30)20(16)29)23(31)34-17-7-10-12(25)3-2-4-15(10)33-22(17)9-5-13(26)19(28)14(27)6-9/h2-6,8,17,22,25-30H,7H2,1H3/t17-,22?/m1/s1
InChIKeyXSFRTAXXPRDVDA-PLEWWHCXSA-N
XLogP2.97
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate?
The IUPAC name of [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate (CID 178057088) is [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate.
What is the SMILES notation for [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate?
The canonical SMILES for [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate is COc1cc(C(=O)O[C@@H]2Cc3c(O)cccc3OC2c2cc(O)c(O)c(O)c2)c(F)c(O)c1O.
What is the InChIKey of [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate?
The InChIKey is XSFRTAXXPRDVDA-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H19FO10/c1-32-16-8-11(18(24)21(30)20(16)29)23(31)34-17-7-10-12(25)3-2-4-15(10)33-22(17)9-5-13(26)19(28)14(27)6-9/h2-6,8,17,22,25-30H,7H2,1H3/t17-,22?/m1/s1.
What are the key properties of [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate?
[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate has a molecular weight of 474.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate is sourced from PubChem (CID 178057088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).