dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate

C15H20O5 — CID 73330306

IUPACdimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC2=C(CCC(=O)CC2)C[C@H]1C(=O)OC
InChIInChI=1S/C15H20O5/c1-19-14(17)12-7-9-3-5-11(16)6-4-10(9)8-13(12)15(18)20-2/h12-13H,3-8H2,1-2H3/t12-,13+
InChIKeyOLCMCMNZHGNTHM-BETUJISGSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds2

About dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate

dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate (PubChem CID 73330306) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate
PubChem CID73330306
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC2=C(CCC(=O)CC2)C[C@H]1C(=O)OC
InChIInChI=1S/C15H20O5/c1-19-14(17)12-7-9-3-5-11(16)6-4-10(9)8-13(12)15(18)20-2/h12-13H,3-8H2,1-2H3/t12-,13+
InChIKeyOLCMCMNZHGNTHM-BETUJISGSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate with MolForge

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Related Compounds

Dimethyl 4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 44320884
4-(4,8,12-Trimethyl-tridecyl)-cyclohex-4-ene-1,2-dicarboxylic acid dimethyl ester
CID 44320716
methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate
CID 14113158
diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 12061109
dimethyl (1R,2R)-4,5-dimethyl-4-cyclohexene-1,2-dicarboxylate
CID 2767837
4-Cyclohexene-1,2-dicarboxylic acid, 4,5-dimethyl-, diethyl ester, trans--
CID 571923
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 899852
methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 10750942
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 51031582
Cis-3a,4,5,6,8,9,10,10a-octahydro-1H-cyclohepta[f]isobenzofuran-1,3,7-trione
CID 73330299

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate (CID 73330306) is dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate is COC(=O)[C@H]1CC2=C(CCC(=O)CC2)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate?
The InChIKey is OLCMCMNZHGNTHM-BETUJISGSA-N. The full InChI is InChI=1S/C15H20O5/c1-19-14(17)12-7-9-3-5-11(16)6-4-10(9)8-13(12)15(18)20-2/h12-13H,3-8H2,1-2H3/t12-,13+.
What are the key properties of dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate?
dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-2,3-dicarboxylate is sourced from PubChem (CID 73330306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).