[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate

C29H28O8 — CID 174338173

IUPAC[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
SMILESCC(=O)OCC(COC(=O)C1=CC=CC2C[C@H]12)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C29H28O8/c1-20(30)34-16-29(17-35-26(31)21-9-4-2-5-10-21,18-36-27(32)22-11-6-3-7-12-22)19-37-28(33)24-14-8-13-23-15-25(23)24/h2-14,23,25H,15-19H2,1H3/t23?,25-/m0/s1
InChIKeyDONGEUIBZPOBAX-YNMFNDETSA-N
MW504.54 g/mol
LogP3.93
Rot. Bonds11

About [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate

[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate (PubChem CID 174338173) has the molecular formula C29H28O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
PubChem CID174338173
Molecular FormulaC29H28O8
Molecular Weight504.54 g/mol
Exact Mass504.18
IUPAC Name[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
SMILESCC(=O)OCC(COC(=O)C1=CC=CC2C[C@H]12)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C29H28O8/c1-20(30)34-16-29(17-35-26(31)21-9-4-2-5-10-21,18-36-27(32)22-11-6-3-7-12-22)19-37-28(33)24-14-8-13-23-15-25(23)24/h2-14,23,25H,15-19H2,1H3/t23?,25-/m0/s1
InChIKeyDONGEUIBZPOBAX-YNMFNDETSA-N
XLogP3.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
CID 16717100
[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 163590693
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
benzyl acetate;benzyl benzoate
CID 158805672
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
propyl acetate;propyl benzoate
CID 123140515
2,2,4-trimethylpentyl benzoate
CID 146500869
3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
CID 166055653
(3-oxocyclobutyl)methyl benzoate
CID 15531476
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The IUPAC name of [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate (CID 174338173) is [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The canonical SMILES for [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate is CC(=O)OCC(COC(=O)C1=CC=CC2C[C@H]12)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The InChIKey is DONGEUIBZPOBAX-YNMFNDETSA-N. The full InChI is InChI=1S/C29H28O8/c1-20(30)34-16-29(17-35-26(31)21-9-4-2-5-10-21,18-36-27(32)22-11-6-3-7-12-22)19-37-28(33)24-14-8-13-23-15-25(23)24/h2-14,23,25H,15-19H2,1H3/t23?,25-/m0/s1.
What are the key properties of [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate is sourced from PubChem (CID 174338173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).