(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate

C21H20O7 — CID 14890283

IUPAC(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
SMILESO=C(OCC1(O)C=CC(OC(=O)c2ccccc2)C(O)C1O)c1ccccc1
InChIInChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2
InChIKeyPCFGXGDGOLIQTE-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.09
Rot. Bonds5

About (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate

(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate (PubChem CID 14890283) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
PubChem CID14890283
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
SMILESO=C(OCC1(O)C=CC(OC(=O)c2ccccc2)C(O)C1O)c1ccccc1
InChIInChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2
InChIKeyPCFGXGDGOLIQTE-UHFFFAOYSA-N
XLogP1.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
The IUPAC name of (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate (CID 14890283) is (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate.
What is the SMILES notation for (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
The canonical SMILES for (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate is O=C(OCC1(O)C=CC(OC(=O)c2ccccc2)C(O)C1O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
The InChIKey is PCFGXGDGOLIQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2.
What are the key properties of (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate has a molecular weight of 384.38 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate is sourced from PubChem (CID 14890283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).