[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate

C20H19NO11 — CID 163515681

IUPAC[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate
SMILESNc1c(O)cc(C(=O)OC2COC3C(OC(=O)c4cc(O)c(O)c(O)c4)COC23)cc1O
InChIInChI=1S/C20H19NO11/c21-15-9(22)1-7(2-10(15)23)19(27)31-13-5-29-18-14(6-30-17(13)18)32-20(28)8-3-11(24)16(26)12(25)4-8/h1-4,13-14,17-18,22-26H,5-6,21H2
InChIKeyDGNAWFWRDLWMDK-UHFFFAOYSA-N
MW449.37 g/mol
LogP0.35
Rot. Bonds4

About [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate

[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate (PubChem CID 163515681) has the molecular formula C20H19NO11 and a molecular weight of 449.37 g/mol. Its IUPAC name is [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate
PubChem CID163515681
Molecular FormulaC20H19NO11
Molecular Weight449.37 g/mol
Exact Mass449.10
IUPAC Name[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate
SMILESNc1c(O)cc(C(=O)OC2COC3C(OC(=O)c4cc(O)c(O)c(O)c4)COC23)cc1O
InChIInChI=1S/C20H19NO11/c21-15-9(22)1-7(2-10(15)23)19(27)31-13-5-29-18-14(6-30-17(13)18)32-20(28)8-3-11(24)16(26)12(25)4-8/h1-4,13-14,17-18,22-26H,5-6,21H2
InChIKeyDGNAWFWRDLWMDK-UHFFFAOYSA-N
XLogP0.35
TPSA198.23 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500449.37
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 123535379
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 14682438
[(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 14682443
(2,3,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481881
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
CID 102151025

Frequently Asked Questions

What is the IUPAC name of [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate?
The IUPAC name of [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate (CID 163515681) is [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate.
What is the SMILES notation for [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate?
The canonical SMILES for [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate is Nc1c(O)cc(C(=O)OC2COC3C(OC(=O)c4cc(O)c(O)c(O)c4)COC23)cc1O.
What is the InChIKey of [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate?
The InChIKey is DGNAWFWRDLWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO11/c21-15-9(22)1-7(2-10(15)23)19(27)31-13-5-29-18-14(6-30-17(13)18)32-20(28)8-3-11(24)16(26)12(25)4-8/h1-4,13-14,17-18,22-26H,5-6,21H2.
What are the key properties of [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate?
[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate has a molecular weight of 449.37 g/mol, XLogP of 0.35, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate is sourced from PubChem (CID 163515681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).