[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate

C27H30O4 — CID 166987267

IUPAC[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C3CC(C4CCCCC43)C2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30O4/c1-16-7-11-18(12-8-16)26(28)30-24-22-15-23(21-6-4-3-5-20(21)22)25(24)31-27(29)19-13-9-17(2)10-14-19/h7-14,20-25H,3-6,15H2,1-2H3
InChIKeyJHALIHODRBWMHY-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.51
Rot. Bonds4

About [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate

[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate (PubChem CID 166987267) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate.

Molecular Properties

Compound Name[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
PubChem CID166987267
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C3CC(C4CCCCC43)C2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30O4/c1-16-7-11-18(12-8-16)26(28)30-24-22-15-23(21-6-4-3-5-20(21)22)25(24)31-27(29)19-13-9-17(2)10-14-19/h7-14,20-25H,3-6,15H2,1-2H3
InChIKeyJHALIHODRBWMHY-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate with MolForge

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Related Compounds

(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407
[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate
CID 166987353
[10-(pyridine-3-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] pyridine-3-carboxylate
CID 170673981
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508
[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
CID 174180333
[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
CID 118988834
[10-(1H-pyrrole-2-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] 1H-pyrrole-2-carboxylate
CID 170674267
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452

Frequently Asked Questions

What is the IUPAC name of [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate?
The IUPAC name of [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate (CID 166987267) is [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate.
What is the SMILES notation for [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate?
The canonical SMILES for [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate is Cc1ccc(C(=O)OC2C3CC(C4CCCCC43)C2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate?
The InChIKey is JHALIHODRBWMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-16-7-11-18(12-8-16)26(28)30-24-22-15-23(21-6-4-3-5-20(21)22)25(24)31-27(29)19-13-9-17(2)10-14-19/h7-14,20-25H,3-6,15H2,1-2H3.
What are the key properties of [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate?
[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate has a molecular weight of 418.53 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate is sourced from PubChem (CID 166987267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).