(6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate

C23H20O6 — CID 162917719

IUPAC(6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate
SMILESCC(=O)OC1C(COC(=O)c2ccccc2)=CC=CC1OC(=O)c1ccccc1
InChIInChI=1S/C23H20O6/c1-16(24)28-21-19(15-27-22(25)17-9-4-2-5-10-17)13-8-14-20(21)29-23(26)18-11-6-3-7-12-18/h2-14,20-21H,15H2,1H3
InChIKeyZBHLLVTXWGMEMT-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.50
Rot. Bonds6

About (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate

(6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate (PubChem CID 162917719) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate.

Molecular Properties

Compound Name(6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate
PubChem CID162917719
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name(6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate
SMILESCC(=O)OC1C(COC(=O)c2ccccc2)=CC=CC1OC(=O)c1ccccc1
InChIInChI=1S/C23H20O6/c1-16(24)28-21-19(15-27-22(25)17-9-4-2-5-10-17)13-8-14-20(21)29-23(26)18-11-6-3-7-12-18/h2-14,20-21H,15H2,1H3
InChIKeyZBHLLVTXWGMEMT-UHFFFAOYSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate?
The IUPAC name of (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate (CID 162917719) is (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate.
What is the SMILES notation for (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate?
The canonical SMILES for (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate is CC(=O)OC1C(COC(=O)c2ccccc2)=CC=CC1OC(=O)c1ccccc1.
What is the InChIKey of (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate?
The InChIKey is ZBHLLVTXWGMEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-16(24)28-21-19(15-27-22(25)17-9-4-2-5-10-17)13-8-14-20(21)29-23(26)18-11-6-3-7-12-18/h2-14,20-21H,15H2,1H3.
What are the key properties of (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate?
(6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate has a molecular weight of 392.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate is sourced from PubChem (CID 162917719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).