diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate

C19H24O5 — CID 11450392

IUPACdiethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC[C@H]3C=CC[C@@]12C3=O
InChIInChI=1S/C19H24O5/c1-4-23-16(21)19(17(22)24-5-2)11-12(3)18-10-6-7-13(15(18)20)8-9-14(18)19/h6-7,13-14H,3-5,8-11H2,1-2H3/t13-,14-,18-/m1/s1
InChIKeyIQXDRVONZRWZIW-HBUWYVDXSA-N
MW332.40 g/mol
LogP2.60
Rot. Bonds4

About diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate

diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate (PubChem CID 11450392) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate
PubChem CID11450392
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namediethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC[C@H]3C=CC[C@@]12C3=O
InChIInChI=1S/C19H24O5/c1-4-23-16(21)19(17(22)24-5-2)11-12(3)18-10-6-7-13(15(18)20)8-9-14(18)19/h6-7,13-14H,3-5,8-11H2,1-2H3/t13-,14-,18-/m1/s1
InChIKeyIQXDRVONZRWZIW-HBUWYVDXSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trimethyl (1aR,1bR,2R,5S,5aS,6aS)-1a,3-dihexadecyl-6-oxo-1b,2,5,5a-tetrahydro-1H-cyclopropa[a]indene-2,5,6a-tricarboxylate
CID 21589997
[(3aR,3bR,5aR,6R,7R,8aS,8bS)-6-acetyl-1,1,3b,5a,8a-pentamethyl-2,4-dioxo-3,3a,5,6,7,8,8b,9-octahydroindeno[5,4-e]inden-7-yl] acetate
CID 145990273
Fusaketide A
CID 156580692
Formipiniate A
CID 170988265
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
(1S*,5R*)-Methyl 3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohexanecarboxylate
CID 53364450
[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate
CID 101258098
ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 122380463
21-Acetoxymethyl-20-ketopregn-5-ene
CID 129808455
(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione
CID 132559207
methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate
CID 134948943
methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 134949450

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate?
The IUPAC name of diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate (CID 11450392) is diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate.
What is the SMILES notation for diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate?
The canonical SMILES for diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC[C@H]3C=CC[C@@]12C3=O.
What is the InChIKey of diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate?
The InChIKey is IQXDRVONZRWZIW-HBUWYVDXSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-23-16(21)19(17(22)24-5-2)11-12(3)18-10-6-7-13(15(18)20)8-9-14(18)19/h6-7,13-14H,3-5,8-11H2,1-2H3/t13-,14-,18-/m1/s1.
What are the key properties of diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate?
diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate is sourced from PubChem (CID 11450392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).