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

C18H26O4 — CID 11973316

IUPACmethyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)C[C@H](OC(C)=O)[C@@]32[C@@H]1C
InChIInChI=1S/C18H26O4/c1-10-8-15(22-12(3)19)18-11(2)13(16(20)21-5)9-17(18,4)7-6-14(10)18/h9-11,14-15H,6-8H2,1-5H3/t10-,11+,14+,15-,17+,18+/m0/s1
InChIKeyNQYWCGLNDMRPDO-DUOLZBPQSA-N
MW306.40 g/mol
LogP3.11
Rot. Bonds2

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

methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate (PubChem CID 11973316) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
PubChem CID11973316
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)C[C@H](OC(C)=O)[C@@]32[C@@H]1C
InChIInChI=1S/C18H26O4/c1-10-8-15(22-12(3)19)18-11(2)13(16(20)21-5)9-17(18,4)7-6-14(10)18/h9-11,14-15H,6-8H2,1-5H3/t10-,11+,14+,15-,17+,18+/m0/s1
InChIKeyNQYWCGLNDMRPDO-DUOLZBPQSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2Beta-Hydroxysubergorgic Acid
CID 11973251
Ophiobolin A lactone
CID 15281965
Ophiobolin B Lactone
CID 10341078
2-Beta-Acetoxysubergoric Acid
CID 11077190
(1S,2R,3E,7E,11S,12R,13S)-2,13-Diacetoxydolabella-3,7,18-Trien-9-One
CID 49831654
1-Deoxy-11beta-hydroxypentalenate
CID 70679015
Subergorgic Acid Methyl Ester
CID 9992881
(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
CID 90659185
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] (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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
The IUPAC name of 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) is methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[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)C[C@H](OC(C)=O)[C@@]32[C@@H]1C.
What is the InChIKey of methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
The InChIKey is NQYWCGLNDMRPDO-DUOLZBPQSA-N. The full InChI is InChI=1S/C18H26O4/c1-10-8-15(22-12(3)19)18-11(2)13(16(20)21-5)9-17(18,4)7-6-14(10)18/h9-11,14-15H,6-8H2,1-5H3/t10-,11+,14+,15-,17+,18+/m0/s1.
What are the key properties of methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate?
methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate is sourced from PubChem (CID 11973316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).