[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate

C26H20O5 — CID 118899810

IUPAC[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
SMILESO=C(OCC12C=CC(COC(=O)c3ccccc3)(O1)c1ccccc12)c1ccccc1
InChIInChI=1S/C26H20O5/c27-23(19-9-3-1-4-10-19)29-17-25-15-16-26(31-25,22-14-8-7-13-21(22)25)18-30-24(28)20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyUQZYTRARZAZUKZ-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.39
Rot. Bonds6

About [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate

[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate (PubChem CID 118899810) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
PubChem CID118899810
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
SMILESO=C(OCC12C=CC(COC(=O)c3ccccc3)(O1)c1ccccc12)c1ccccc1
InChIInChI=1S/C26H20O5/c27-23(19-9-3-1-4-10-19)29-17-25-15-16-26(31-25,22-14-8-7-13-21(22)25)18-30-24(28)20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyUQZYTRARZAZUKZ-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 170219507
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CID 163980482
[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
CID 101078741
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
(6-amino-2-methylchromen-2-yl)methyl benzoate
CID 11666500
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778

Frequently Asked Questions

What is the IUPAC name of [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate?
The IUPAC name of [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate (CID 118899810) is [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate.
What is the SMILES notation for [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate?
The canonical SMILES for [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate is O=C(OCC12C=CC(COC(=O)c3ccccc3)(O1)c1ccccc12)c1ccccc1.
What is the InChIKey of [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate?
The InChIKey is UQZYTRARZAZUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c27-23(19-9-3-1-4-10-19)29-17-25-15-16-26(31-25,22-14-8-7-13-21(22)25)18-30-24(28)20-11-5-2-6-12-20/h1-16H,17-18H2.
What are the key properties of [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate?
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate has a molecular weight of 412.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate is sourced from PubChem (CID 118899810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).