[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate

C19H28O3 — CID 163190109

IUPAC[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(C)C[C@@]2(C)C(=O)C=C[C@@]23[C@@H]1CC[C@@H]3C
InChIInChI=1S/C19H28O3/c1-12(2)16(21)22-11-17(4)10-18(5)15(20)8-9-19(18)13(3)6-7-14(17)19/h8-9,12-14H,6-7,10-11H2,1-5H3/t13-,14+,17+,18-,19+/m0/s1
InChIKeyBVZLKCZFCYZOQZ-JCZGSWPSSA-N
MW304.43 g/mol
LogP3.77
Rot. Bonds3

About [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate

[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate (PubChem CID 163190109) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate
PubChem CID163190109
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(C)C[C@@]2(C)C(=O)C=C[C@@]23[C@@H]1CC[C@@H]3C
InChIInChI=1S/C19H28O3/c1-12(2)16(21)22-11-17(4)10-18(5)15(20)8-9-19(18)13(3)6-7-14(17)19/h8-9,12-14H,6-7,10-11H2,1-5H3/t13-,14+,17+,18-,19+/m0/s1
InChIKeyBVZLKCZFCYZOQZ-JCZGSWPSSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

Subergorgic Acid Methyl Ester
CID 9992881
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 12040935
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 21668639
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbut-2-enoate
CID 21668640
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
CID 101856397
Phomalairdenone D
CID 139585417
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 162924109
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 162972563
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate
CID 162988477

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate?
The IUPAC name of [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate (CID 163190109) is [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate?
The canonical SMILES for [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(C)C[C@@]2(C)C(=O)C=C[C@@]23[C@@H]1CC[C@@H]3C.
What is the InChIKey of [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate?
The InChIKey is BVZLKCZFCYZOQZ-JCZGSWPSSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)16(21)22-11-17(4)10-18(5)15(20)8-9-19(18)13(3)6-7-14(17)19/h8-9,12-14H,6-7,10-11H2,1-5H3/t13-,14+,17+,18-,19+/m0/s1.
What are the key properties of [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate?
[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate has a molecular weight of 304.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate is sourced from PubChem (CID 163190109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).