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

C25H23NO12 — CID 166479591

IUPAC[(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 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)c2)cc1O
InChIInChI=1S/C25H23NO12/c1-2-26-25(35)38-23-17(31)3-10(4-18(23)32)22-20(9-13-14(28)7-12(27)8-19(13)36-22)37-24(34)11-5-15(29)21(33)16(30)6-11/h3-8,20,22,27-33H,2,9H2,1H3,(H,26,35)/t20-,22-/m1/s1
InChIKeyQAGDXJLTSOLKPT-IFMALSPDSA-N
MW529.45 g/mol
LogP2.64
Rot. Bonds5

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

[(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 166479591) has the molecular formula C25H23NO12 and a molecular weight of 529.45 g/mol. Its IUPAC name is [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID166479591
Molecular FormulaC25H23NO12
Molecular Weight529.45 g/mol
Exact Mass529.12
IUPAC Name[(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 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)c2)cc1O
InChIInChI=1S/C25H23NO12/c1-2-26-25(35)38-23-17(31)3-10(4-18(23)32)22-20(9-13-14(28)7-12(27)8-19(13)36-22)37-24(34)11-5-15(29)21(33)16(30)6-11/h3-8,20,22,27-33H,2,9H2,1H3,(H,26,35)/t20-,22-/m1/s1
InChIKeyQAGDXJLTSOLKPT-IFMALSPDSA-N
XLogP2.64
TPSA215.47 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 52.64
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 [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 166479591) is [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 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)c2)cc1O.
What is the InChIKey of [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is QAGDXJLTSOLKPT-IFMALSPDSA-N. The full InChI is InChI=1S/C25H23NO12/c1-2-26-25(35)38-23-17(31)3-10(4-18(23)32)22-20(9-13-14(28)7-12(27)8-19(13)36-22)37-24(34)11-5-15(29)21(33)16(30)6-11/h3-8,20,22,27-33H,2,9H2,1H3,(H,26,35)/t20-,22-/m1/s1.
What are the key properties of [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
[(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 529.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 166479591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).