(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate

C28H32O4 — CID 174194512

IUPAC(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
SMILESO=C(OC1C2CCCCC(C3CCCCC32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O4/c29-27(19-11-3-1-4-12-19)31-25-23-17-9-10-18-24(22-16-8-7-15-21(22)23)26(25)32-28(30)20-13-5-2-6-14-20/h1-6,11-14,21-26H,7-10,15-18H2
InChIKeyIZBUCGPFKLVWOE-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.06
Rot. Bonds4

About (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate

(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate (PubChem CID 174194512) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate.

Molecular Properties

Compound Name(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
PubChem CID174194512
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
SMILESO=C(OC1C2CCCCC(C3CCCCC32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O4/c29-27(19-11-3-1-4-12-19)31-25-23-17-9-10-18-24(22-16-8-7-15-21(22)23)26(25)32-28(30)20-13-5-2-6-14-20/h1-6,11-14,21-26H,7-10,15-18H2
InChIKeyIZBUCGPFKLVWOE-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[10-(pyridine-3-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] pyridine-3-carboxylate
CID 170673981
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
CID 11871585
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027

Frequently Asked Questions

What is the IUPAC name of (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate?
The IUPAC name of (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate (CID 174194512) is (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate.
What is the SMILES notation for (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate?
The canonical SMILES for (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate is O=C(OC1C2CCCCC(C3CCCCC32)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate?
The InChIKey is IZBUCGPFKLVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c29-27(19-11-3-1-4-12-19)31-25-23-17-9-10-18-24(22-16-8-7-15-21(22)23)26(25)32-28(30)20-13-5-2-6-14-20/h1-6,11-14,21-26H,7-10,15-18H2.
What are the key properties of (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate?
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate has a molecular weight of 432.56 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate is sourced from PubChem (CID 174194512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).