[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate

C25H22FNO12 — CID 166479642

IUPAC[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
SMILESCCNC(=O)Oc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2F)cc1O
InChIInChI=1S/C25H22FNO12/c1-2-27-25(36)39-23-15(31)3-9(4-16(23)32)22-18(8-11-13(29)5-10(28)6-17(11)37-22)38-24(35)12-7-14(30)20(33)21(34)19(12)26/h3-7,18,22,28-34H,2,8H2,1H3,(H,27,36)/t18-,22+/m1/s1
InChIKeyQYIVWUDIKVKGKQ-GCJKJVERSA-N
MW547.44 g/mol
LogP2.78
Rot. Bonds5

About [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate

[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate (PubChem CID 166479642) has the molecular formula C25H22FNO12 and a molecular weight of 547.44 g/mol. Its IUPAC name is [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
PubChem CID166479642
Molecular FormulaC25H22FNO12
Molecular Weight547.44 g/mol
Exact Mass547.11
IUPAC Name[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
SMILESCCNC(=O)Oc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2F)cc1O
InChIInChI=1S/C25H22FNO12/c1-2-27-25(36)39-23-15(31)3-9(4-16(23)32)22-18(8-11-13(29)5-10(28)6-17(11)37-22)38-24(35)12-7-14(30)20(33)21(34)19(12)26/h3-7,18,22,28-34H,2,8H2,1H3,(H,27,36)/t18-,22+/m1/s1
InChIKeyQYIVWUDIKVKGKQ-GCJKJVERSA-N
XLogP2.78
TPSA215.47 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 52.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate (CID 166479642) is [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate is CCNC(=O)Oc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2F)cc1O.
What is the InChIKey of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
The InChIKey is QYIVWUDIKVKGKQ-GCJKJVERSA-N. The full InChI is InChI=1S/C25H22FNO12/c1-2-27-25(36)39-23-15(31)3-9(4-16(23)32)22-18(8-11-13(29)5-10(28)6-17(11)37-22)38-24(35)12-7-14(30)20(33)21(34)19(12)26/h3-7,18,22,28-34H,2,8H2,1H3,(H,27,36)/t18-,22+/m1/s1.
What are the key properties of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate has a molecular weight of 547.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 166479642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).