(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate

C26H28O5 — CID 170674047

IUPAC(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
SMILESCC12OC(C)(C3CCCCC31)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H28O5/c1-25-19-15-9-10-16-20(19)26(2,31-25)22(30-24(28)18-13-7-4-8-14-18)21(25)29-23(27)17-11-5-3-6-12-17/h3-8,11-14,19-22H,9-10,15-16H2,1-2H3
InChIKeyNGLNCAYOIQUDRL-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.81
Rot. Bonds4

About (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate

(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate (PubChem CID 170674047) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate.

Molecular Properties

Compound Name(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
PubChem CID170674047
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
SMILESCC12OC(C)(C3CCCCC31)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H28O5/c1-25-19-15-9-10-16-20(19)26(2,31-25)22(30-24(28)18-13-7-4-8-14-18)21(25)29-23(27)17-11-5-3-6-12-17/h3-8,11-14,19-22H,9-10,15-16H2,1-2H3
InChIKeyNGLNCAYOIQUDRL-UHFFFAOYSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 26470268
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate
CID 102282187
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395

Frequently Asked Questions

What is the IUPAC name of (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate?
The IUPAC name of (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate (CID 170674047) is (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate.
What is the SMILES notation for (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate?
The canonical SMILES for (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate is CC12OC(C)(C3CCCCC31)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate?
The InChIKey is NGLNCAYOIQUDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-25-19-15-9-10-16-20(19)26(2,31-25)22(30-24(28)18-13-7-4-8-14-18)21(25)29-23(27)17-11-5-3-6-12-17/h3-8,11-14,19-22H,9-10,15-16H2,1-2H3.
What are the key properties of (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate?
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate has a molecular weight of 420.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate is sourced from PubChem (CID 170674047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).