ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate

C17H20O4 — CID 11897295

IUPACethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@](C)(C(C)=C1C)[C@H]1C(=O)C=CC(=O)[C@H]12
InChIInChI=1S/C17H20O4/c1-5-21-15(20)17-8-16(4,9(2)10(17)3)13-11(18)6-7-12(19)14(13)17/h6-7,13-14H,5,8H2,1-4H3/t13-,14+,16-,17-/m0/s1
InChIKeyNISFYWWPFSVQDA-FSDCSDTHSA-N
MW288.34 g/mol
LogP2.24
Rot. Bonds2

About ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate

ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate (PubChem CID 11897295) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
PubChem CID11897295
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@](C)(C(C)=C1C)[C@H]1C(=O)C=CC(=O)[C@H]12
InChIInChI=1S/C17H20O4/c1-5-21-15(20)17-8-16(4,9(2)10(17)3)13-11(18)6-7-12(19)14(13)17/h6-7,13-14H,5,8H2,1-4H3/t13-,14+,16-,17-/m0/s1
InChIKeyNISFYWWPFSVQDA-FSDCSDTHSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate
CID 162846614
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
Methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13396911
tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 102319388
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate
CID 162420036
dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate
CID 162420040
Spiro[7H-benz[e]indene-7,1'-[2]cyclopentene]-4',9(8H)-dione, 1,2,3,3a,4,5,6,9b-octahydro-3-hydroxy-3a,5',5',6-tetramethyl-, acetate, stereoisomer
CID 539283
(1S,2R,5S,9R,10S,14R,19S)-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,15,21-tetrone
CID 9978196
(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
CID 10979942

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate?
The IUPAC name of ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate (CID 11897295) is ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate is CCOC(=O)[C@@]12C[C@@](C)(C(C)=C1C)[C@H]1C(=O)C=CC(=O)[C@H]12.
What is the InChIKey of ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate?
The InChIKey is NISFYWWPFSVQDA-FSDCSDTHSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-21-15(20)17-8-16(4,9(2)10(17)3)13-11(18)6-7-12(19)14(13)17/h6-7,13-14H,5,8H2,1-4H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate?
ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate is sourced from PubChem (CID 11897295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).