(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate

C25H26O4 — CID 170673930

IUPAC(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
SMILESCC1CCC2C3CC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C12
InChIInChI=1S/C25H26O4/c1-15-12-13-18-19-14-20(21(15)18)23(29-25(27)17-10-6-3-7-11-17)22(19)28-24(26)16-8-4-2-5-9-16/h2-11,15,18-23H,12-14H2,1H3
InChIKeyJKCLGXAFKCNNEF-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.75
Rot. Bonds4

About (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate

(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate (PubChem CID 170673930) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate.

Molecular Properties

Compound Name(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
PubChem CID170673930
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
SMILESCC1CCC2C3CC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C12
InChIInChI=1S/C25H26O4/c1-15-12-13-18-19-14-20(21(15)18)23(29-25(27)17-10-6-3-7-11-17)22(19)28-24(26)16-8-4-2-5-9-16/h2-11,15,18-23H,12-14H2,1H3
InChIKeyJKCLGXAFKCNNEF-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939221
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
CID 170939262
[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate?
The IUPAC name of (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate (CID 170673930) is (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate.
What is the SMILES notation for (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate?
The canonical SMILES for (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate is CC1CCC2C3CC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C12.
What is the InChIKey of (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate?
The InChIKey is JKCLGXAFKCNNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-15-12-13-18-19-14-20(21(15)18)23(29-25(27)17-10-6-3-7-11-17)22(19)28-24(26)16-8-4-2-5-9-16/h2-11,15,18-23H,12-14H2,1H3.
What are the key properties of (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate?
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate has a molecular weight of 390.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate is sourced from PubChem (CID 170673930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).