[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate

C20H20O10 — CID 59350343

IUPAC[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1CCC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)C1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H20O10/c21-13-4-9(5-14(22)17(13)25)19(27)29-11-2-1-3-12(8-11)30-20(28)10-6-15(23)18(26)16(24)7-10/h4-7,11-12,21-26H,1-3,8H2/t11-,12-/m1/s1
InChIKeyVQONGERHAUPNSO-VXGBXAGGSA-N
MW420.37 g/mol
LogP2.25
Rot. Bonds4

About [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate

[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate (PubChem CID 59350343) has the molecular formula C20H20O10 and a molecular weight of 420.37 g/mol. Its IUPAC name is [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
PubChem CID59350343
Molecular FormulaC20H20O10
Molecular Weight420.37 g/mol
Exact Mass420.11
IUPAC Name[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1CCC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)C1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H20O10/c21-13-4-9(5-14(22)17(13)25)19(27)29-11-2-1-3-12(8-11)30-20(28)10-6-15(23)18(26)16(24)7-10/h4-7,11-12,21-26H,1-3,8H2/t11-,12-/m1/s1
InChIKeyVQONGERHAUPNSO-VXGBXAGGSA-N
XLogP2.25
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate (CID 59350343) is [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1CCC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)C1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate?
The InChIKey is VQONGERHAUPNSO-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H20O10/c21-13-4-9(5-14(22)17(13)25)19(27)29-11-2-1-3-12(8-11)30-20(28)10-6-15(23)18(26)16(24)7-10/h4-7,11-12,21-26H,1-3,8H2/t11-,12-/m1/s1.
What are the key properties of [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate?
[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate has a molecular weight of 420.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 59350343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).