[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate

C21H22O9 — CID 58076374

IUPAC[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)O[C@H]2CCCC[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C21H22O9/c1-10-6-11(7-13(22)18(10)25)20(27)29-16-4-2-3-5-17(16)30-21(28)12-8-14(23)19(26)15(24)9-12/h6-9,16-17,22-26H,2-5H2,1H3/t16-,17+/m0/s1
InChIKeyCYFWTNUZBFPHST-DLBZAZTESA-N
MW418.40 g/mol
LogP2.85
Rot. Bonds4

About [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate

[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate (PubChem CID 58076374) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate
PubChem CID58076374
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)O[C@H]2CCCC[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C21H22O9/c1-10-6-11(7-13(22)18(10)25)20(27)29-16-4-2-3-5-17(16)30-21(28)12-8-14(23)19(26)15(24)9-12/h6-9,16-17,22-26H,2-5H2,1H3/t16-,17+/m0/s1
InChIKeyCYFWTNUZBFPHST-DLBZAZTESA-N
XLogP2.85
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate?
The IUPAC name of [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate (CID 58076374) is [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate.
What is the SMILES notation for [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate?
The canonical SMILES for [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate is Cc1cc(C(=O)O[C@H]2CCCC[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.
What is the InChIKey of [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate?
The InChIKey is CYFWTNUZBFPHST-DLBZAZTESA-N. The full InChI is InChI=1S/C21H22O9/c1-10-6-11(7-13(22)18(10)25)20(27)29-16-4-2-3-5-17(16)30-21(28)12-8-14(23)19(26)15(24)9-12/h6-9,16-17,22-26H,2-5H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate?
[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate has a molecular weight of 418.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate is sourced from PubChem (CID 58076374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).