(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate

C30H28O4 — CID 170674052

IUPAC(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2C3CCC(C3)C2C1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O4/c31-29(20-12-6-2-7-13-20)33-27-25(19-10-4-1-5-11-19)24-22-16-17-23(18-22)26(24)28(27)34-30(32)21-14-8-3-9-15-21/h1-15,22-28H,16-18H2
InChIKeyOVHNUHWETVRXAD-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.90
Rot. Bonds5

About (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate

(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate (PubChem CID 170674052) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate
PubChem CID170674052
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2C3CCC(C3)C2C1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O4/c31-29(20-12-6-2-7-13-20)33-27-25(19-10-4-1-5-11-19)24-22-16-17-23(18-22)26(24)28(27)34-30(32)21-14-8-3-9-15-21/h1-15,22-28H,16-18H2
InChIKeyOVHNUHWETVRXAD-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
CID 170673951
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(3S,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate?
The IUPAC name of (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate (CID 170674052) is (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate.
What is the SMILES notation for (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate?
The canonical SMILES for (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate is O=C(OC1C(OC(=O)c2ccccc2)C2C3CCC(C3)C2C1c1ccccc1)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate?
The InChIKey is OVHNUHWETVRXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c31-29(20-12-6-2-7-13-20)33-27-25(19-10-4-1-5-11-19)24-22-16-17-23(18-22)26(24)28(27)34-30(32)21-14-8-3-9-15-21/h1-15,22-28H,16-18H2.
What are the key properties of (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate?
(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate has a molecular weight of 452.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate is sourced from PubChem (CID 170674052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).