[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate

C17H28O3 — CID 23305099

IUPAC[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@H]1C
InChIInChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12?,13?,14-,15+,17-/m1/s1
InChIKeyCGBOQYJQRLRGIE-BQICBILFSA-N
MW280.41 g/mol
LogP3.56
Rot. Bonds1

About [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate

[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate (PubChem CID 23305099) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate
PubChem CID23305099
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@H]1C
InChIInChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12?,13?,14-,15+,17-/m1/s1
InChIKeyCGBOQYJQRLRGIE-BQICBILFSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate with MolForge

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Related Compounds

[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
CID 6428966
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
CID 10491968
(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate
CID 21498552
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate?
The IUPAC name of [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate (CID 23305099) is [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate.
What is the SMILES notation for [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate?
The canonical SMILES for [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@H]1C.
What is the InChIKey of [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate?
The InChIKey is CGBOQYJQRLRGIE-BQICBILFSA-N. The full InChI is InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12?,13?,14-,15+,17-/m1/s1.
What are the key properties of [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate?
[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate is sourced from PubChem (CID 23305099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).