[(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate

C18H18O6 — CID 162917783

IUPAC[(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=CC=C[C@H]1OC(C)=O
InChIInChI=1S/C18H18O6/c1-12(19)23-16-10-6-9-15(17(16)24-13(2)20)11-22-18(21)14-7-4-3-5-8-14/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyQKUQVZOCGPQPCS-IAGOWNOFSA-N
MW330.34 g/mol
LogP2.20
Rot. Bonds5

About [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate

[(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate (PubChem CID 162917783) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate
PubChem CID162917783
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name[(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=CC=C[C@H]1OC(C)=O
InChIInChI=1S/C18H18O6/c1-12(19)23-16-10-6-9-15(17(16)24-13(2)20)11-22-18(21)14-7-4-3-5-8-14/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyQKUQVZOCGPQPCS-IAGOWNOFSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.20
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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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
Di(2-ethylhexyl) phthalate
CID 8343

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate?
The IUPAC name of [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate (CID 162917783) is [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate.
What is the SMILES notation for [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate?
The canonical SMILES for [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate is CC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=CC=C[C@H]1OC(C)=O.
What is the InChIKey of [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate?
The InChIKey is QKUQVZOCGPQPCS-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18O6/c1-12(19)23-16-10-6-9-15(17(16)24-13(2)20)11-22-18(21)14-7-4-3-5-8-14/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate?
[(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate has a molecular weight of 330.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-5,6-diacetyloxycyclohexa-1,3-dien-1-yl]methyl benzoate is sourced from PubChem (CID 162917783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).