[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate

C31H32O4 — CID 174180181

IUPAC[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate
SMILESCC(C)c1cccc(C(=O)Oc2cc3c(cc2OC(=O)c2cccc(C(C)C)c2)C2CCC3C2)c1
InChIInChI=1S/C31H32O4/c1-18(2)20-7-5-9-24(13-20)30(32)34-28-16-26-22-11-12-23(15-22)27(26)17-29(28)35-31(33)25-10-6-8-21(14-25)19(3)4/h5-10,13-14,16-19,22-23H,11-12,15H2,1-4H3
InChIKeyBRFUZTKKZXULPR-UHFFFAOYSA-N
MW468.59 g/mol
LogP7.74
Rot. Bonds6

About [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate

[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate (PubChem CID 174180181) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate.

Molecular Properties

Compound Name[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate
PubChem CID174180181
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate
SMILESCC(C)c1cccc(C(=O)Oc2cc3c(cc2OC(=O)c2cccc(C(C)C)c2)C2CCC3C2)c1
InChIInChI=1S/C31H32O4/c1-18(2)20-7-5-9-24(13-20)30(32)34-28-16-26-22-11-12-23(15-22)27(26)17-29(28)35-31(33)25-10-6-8-21(14-25)19(3)4/h5-10,13-14,16-19,22-23H,11-12,15H2,1-4H3
InChIKeyBRFUZTKKZXULPR-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-propan-2-ylbenzoate
CID 174180175
[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate
CID 166987349
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate
CID 174180185
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-propan-2-ylphenyl)methanone
CID 171947769
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
3-phenyliminopropyl 3-propan-2-ylbenzoate
CID 175116253
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916

Frequently Asked Questions

What is the IUPAC name of [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate?
The IUPAC name of [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate (CID 174180181) is [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate.
What is the SMILES notation for [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate?
The canonical SMILES for [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate is CC(C)c1cccc(C(=O)Oc2cc3c(cc2OC(=O)c2cccc(C(C)C)c2)C2CCC3C2)c1.
What is the InChIKey of [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate?
The InChIKey is BRFUZTKKZXULPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c1-18(2)20-7-5-9-24(13-20)30(32)34-28-16-26-22-11-12-23(15-22)27(26)17-29(28)35-31(33)25-10-6-8-21(14-25)19(3)4/h5-10,13-14,16-19,22-23H,11-12,15H2,1-4H3.
What are the key properties of [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate?
[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate has a molecular weight of 468.59 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate is sourced from PubChem (CID 174180181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).