[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate

C31H38O4 — CID 170674095

IUPAC[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
SMILESCC(C)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(C(C)C)C2C3CCC(C3)C12
InChIInChI=1S/C31H38O4/c1-18(2)24-26-22-15-16-23(17-22)27(26)25(19(3)4)29(35-31(33)21-13-9-6-10-14-21)28(24)34-30(32)20-11-7-5-8-12-20/h5-14,18-19,22-29H,15-17H2,1-4H3
InChIKeyWJEJEQFTFZFGSP-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.66
Rot. Bonds6

About [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate

[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate (PubChem CID 170674095) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate.

Molecular Properties

Compound Name[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
PubChem CID170674095
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
SMILESCC(C)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(C(C)C)C2C3CCC(C3)C12
InChIInChI=1S/C31H38O4/c1-18(2)24-26-22-15-16-23(17-22)27(26)25(19(3)4)29(35-31(33)21-13-9-6-10-14-21)28(24)34-30(32)20-11-7-5-8-12-20/h5-14,18-19,22-29H,15-17H2,1-4H3
InChIKeyWJEJEQFTFZFGSP-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate with MolForge

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Related Compounds

[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
(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
(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,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(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)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152

Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate?
The IUPAC name of [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate (CID 170674095) is [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate.
What is the SMILES notation for [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate?
The canonical SMILES for [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate is CC(C)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(C(C)C)C2C3CCC(C3)C12.
What is the InChIKey of [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate?
The InChIKey is WJEJEQFTFZFGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-18(2)24-26-22-15-16-23(17-22)27(26)25(19(3)4)29(35-31(33)21-13-9-6-10-14-21)28(24)34-30(32)20-11-7-5-8-12-20/h5-14,18-19,22-29H,15-17H2,1-4H3.
What are the key properties of [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate?
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate has a molecular weight of 474.64 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate is sourced from PubChem (CID 170674095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).