methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate

C16H22O3 — CID 12040935

IUPACmethyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC(=O)[C@]32[C@@H]1C
InChIInChI=1S/C16H22O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12H,5-7H2,1-4H3/t9-,10+,12+,15+,16-/m0/s1
InChIKeySJNFRYWQDFKLRC-UWPFHJLMSA-N
MW262.35 g/mol
LogP2.75
Rot. Bonds1

About methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate

methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate (PubChem CID 12040935) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
PubChem CID12040935
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC(=O)[C@]32[C@@H]1C
InChIInChI=1S/C16H22O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12H,5-7H2,1-4H3/t9-,10+,12+,15+,16-/m0/s1
InChIKeySJNFRYWQDFKLRC-UWPFHJLMSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate with MolForge

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Related Compounds

Subergorgic Acid
CID 11054000
Lfksrwrszvclfj-cpwyhzlmsa-
CID 13917014
1-Deoxy-11-oxopentalenate
CID 38356048
Subergorgic Acid Methyl Ester
CID 9992881
methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 11973316
methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
1-Deoxypentalenate
CID 70678894
Serpendione
CID 10450072
[(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] (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
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
The IUPAC name of methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate (CID 12040935) is methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate is COC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC(=O)[C@]32[C@@H]1C.
What is the InChIKey of methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
The InChIKey is SJNFRYWQDFKLRC-UWPFHJLMSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12H,5-7H2,1-4H3/t9-,10+,12+,15+,16-/m0/s1.
What are the key properties of methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate is sourced from PubChem (CID 12040935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).