methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate

C21H24O5 — CID 15973978

IUPACmethyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(=O)C=C2[C@]3(C)C=C(c4ccoc4)O[C@]21CC[C@H]3C
InChIInChI=1S/C21H24O5/c1-13-5-7-21-17(9-15(22)10-20(21,3)18(23)24-4)19(13,2)11-16(26-21)14-6-8-25-12-14/h6,8-9,11-13H,5,7,10H2,1-4H3/t13-,19-,20-,21-/m1/s1
InChIKeyVXAWMXLXZCKLAP-PJBPFLDMSA-N
MW356.42 g/mol
LogP3.90
Rot. Bonds2

About methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate

methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate (PubChem CID 15973978) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate
PubChem CID15973978
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namemethyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(=O)C=C2[C@]3(C)C=C(c4ccoc4)O[C@]21CC[C@H]3C
InChIInChI=1S/C21H24O5/c1-13-5-7-21-17(9-15(22)10-20(21,3)18(23)24-4)19(13,2)11-16(26-21)14-6-8-25-12-14/h6,8-9,11-13H,5,7,10H2,1-4H3/t13-,19-,20-,21-/m1/s1
InChIKeyVXAWMXLXZCKLAP-PJBPFLDMSA-N
XLogP3.90
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate with MolForge

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Related Compounds

methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 102022433
methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate
CID 135023266
methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
CID 163037213
methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
CID 78072881
[3-(furan-3-yl)-1H-pyrazol-5-yl]-(2,2,5-trimethylpyrrolidin-1-yl)methanone
CID 138036049
dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate
CID 162872798
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 14588304
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 91089230
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate?
The IUPAC name of methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate (CID 15973978) is methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate is COC(=O)[C@@]1(C)CC(=O)C=C2[C@]3(C)C=C(c4ccoc4)O[C@]21CC[C@H]3C.
What is the InChIKey of methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate?
The InChIKey is VXAWMXLXZCKLAP-PJBPFLDMSA-N. The full InChI is InChI=1S/C21H24O5/c1-13-5-7-21-17(9-15(22)10-20(21,3)18(23)24-4)19(13,2)11-16(26-21)14-6-8-25-12-14/h6,8-9,11-13H,5,7,10H2,1-4H3/t13-,19-,20-,21-/m1/s1.
What are the key properties of methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate?
methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate is sourced from PubChem (CID 15973978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).