(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate

C26H28O4 — CID 170673859

IUPAC(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
SMILESCC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC2C3CCC(C3)C12
InChIInChI=1S/C26H28O4/c1-16-23-20-13-12-19(14-20)21(23)15-22(29-25(27)17-8-4-2-5-9-17)24(16)30-26(28)18-10-6-3-7-11-18/h2-11,16,19-24H,12-15H2,1H3
InChIKeyUKXYJYUVORPPAA-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.14
Rot. Bonds4

About (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate

(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate (PubChem CID 170673859) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
PubChem CID170673859
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
SMILESCC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC2C3CCC(C3)C12
InChIInChI=1S/C26H28O4/c1-16-23-20-13-12-19(14-20)21(23)15-22(29-25(27)17-8-4-2-5-9-17)24(16)30-26(28)18-10-6-3-7-11-18/h2-11,16,19-24H,12-15H2,1H3
InChIKeyUKXYJYUVORPPAA-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate
CID 170674021
(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170674052
(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
CID 170673951
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate
CID 170674316

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate?
The IUPAC name of (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate (CID 170673859) is (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate.
What is the SMILES notation for (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate?
The canonical SMILES for (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate is CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC2C3CCC(C3)C12.
What is the InChIKey of (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate?
The InChIKey is UKXYJYUVORPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-16-23-20-13-12-19(14-20)21(23)15-22(29-25(27)17-8-4-2-5-9-17)24(16)30-26(28)18-10-6-3-7-11-18/h2-11,16,19-24H,12-15H2,1H3.
What are the key properties of (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate?
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate is sourced from PubChem (CID 170673859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).