[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate

C29H28O4 — CID 166987609

IUPAC[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OC2C3CC(c4ccccc43)C2OC(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/C29H28O4/c1-16-9-7-13-20(18(16)3)28(30)32-26-24-15-25(23-12-6-5-11-22(23)24)27(26)33-29(31)21-14-8-10-17(2)19(21)4/h5-14,24-27H,15H2,1-4H3
InChIKeySUEWWCLDPPFEBE-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.96
Rot. Bonds4

About [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate

[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate (PubChem CID 166987609) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
PubChem CID166987609
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OC2C3CC(c4ccccc43)C2OC(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/C29H28O4/c1-16-9-7-13-20(18(16)3)28(30)32-26-24-15-25(23-12-6-5-11-22(23)24)27(26)33-29(31)21-14-8-10-17(2)19(21)4/h5-14,24-27H,15H2,1-4H3
InChIKeySUEWWCLDPPFEBE-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
CID 174183235
[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
CID 7815401
fluoro 2,3-dimethylbenzoate
CID 174427719
trimethylsilyl 2,3-dimethylbenzoate
CID 91714654
aminomethyl 2,3-dimethylbenzoate
CID 66871801
2,3-dimethylbenzoyl iodide
CID 87941796
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
(4-phenoxyphenyl) 2,3-dimethylbenzoate
CID 7961917

Frequently Asked Questions

What is the IUPAC name of [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
The IUPAC name of [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate (CID 166987609) is [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
The canonical SMILES for [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OC2C3CC(c4ccccc43)C2OC(=O)c2cccc(C)c2C)c1C.
What is the InChIKey of [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
The InChIKey is SUEWWCLDPPFEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-16-9-7-13-20(18(16)3)28(30)32-26-24-15-25(23-12-6-5-11-22(23)24)27(26)33-29(31)21-14-8-10-17(2)19(21)4/h5-14,24-27H,15H2,1-4H3.
What are the key properties of [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate has a molecular weight of 440.54 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 166987609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).