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

C21H20O7 — CID 14186980

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

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

(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate (PubChem CID 14186980) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
PubChem CID14186980
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
SMILESO=C(OCC1(O)C=CC(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1
InChIInChI=1S/C21H20O7/c22-16-11-12-21(26,13-27-19(24)14-7-3-1-4-8-14)18(23)17(16)28-20(25)15-9-5-2-6-10-15/h1-12,16-18,22-23,26H,13H2
InChIKeyPFCBOFJOXAUYRA-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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Related Compounds

[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron
CID 53362822
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
The IUPAC name of (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate (CID 14186980) is (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate.
What is the SMILES notation for (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
The canonical SMILES for (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate is O=C(OCC1(O)C=CC(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
The InChIKey is PFCBOFJOXAUYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c22-16-11-12-21(26,13-27-19(24)14-7-3-1-4-8-14)18(23)17(16)28-20(25)15-9-5-2-6-10-15/h1-12,16-18,22-23,26H,13H2.
What are the key properties of (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate?
(5-benzoyloxy-1,4,6-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 (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate is sourced from PubChem (CID 14186980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).