methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate

C27H37NO6 — CID 10390033

IUPACmethyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate
SMILESCCCCC/C=C/C1CC(=O)C(C#N)(C(=O)OC)[C@@H]2CC(=O)[C@H](C/C=C\CCCC(=O)OC)C12
InChIInChI=1S/C27H37NO6/c1-4-5-6-7-10-13-19-16-23(30)27(18-28,26(32)34-3)21-17-22(29)20(25(19)21)14-11-8-9-12-15-24(31)33-2/h8,10-11,13,19-21,25H,4-7,9,12,14-17H2,1-3H3/b11-8-,13-10+/t19?,20-,21+,25?,27?/m0/s1
InChIKeyJJXSPIDOCLMRGH-BADYRXRNSA-N
MW471.59 g/mol
LogP4.51
Rot. Bonds12

About methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate

methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 10390033) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate
PubChem CID10390033
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Namemethyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate
SMILESCCCCC/C=C/C1CC(=O)C(C#N)(C(=O)OC)[C@@H]2CC(=O)[C@H](C/C=C\CCCC(=O)OC)C12
InChIInChI=1S/C27H37NO6/c1-4-5-6-7-10-13-19-16-23(30)27(18-28,26(32)34-3)21-17-22(29)20(25(19)21)14-11-8-9-12-15-24(31)33-2/h8,10-11,13,19-21,25H,4-7,9,12,14-17H2,1-3H3/b11-8-,13-10+/t19?,20-,21+,25?,27?/m0/s1
InChIKeyJJXSPIDOCLMRGH-BADYRXRNSA-N
XLogP4.51
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate with MolForge

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Related Compounds

dimethyl 2-[[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]methyl]propanedioate
CID 46862603
ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
CID 135019390
dimethyl (1R,5R,8R)-8-methyl-7,11-dioxotricyclo[6.2.1.01,5]undec-9-ene-3,3-dicarboxylate
CID 177853858
methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 11002426
methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 15380079
methyl (1S,3aS,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 54187128
methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 57211834
methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 67685420
dimethyl (1R,3aR,7S)-7-[(Z)-hept-1-enyl]-1-[(E)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate
CID 10346017
methyl (Z)-7-[(1R,3aR,7S)-4,4-dicyano-7-[(E)-hept-1-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroinden-1-yl]hept-5-enoate
CID 10365870
dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate
CID 10413804
dimethyl (3aR,7S)-7-[(Z)-hept-1-enyl]-1-[(E)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate
CID 42622315

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
The IUPAC name of methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate (CID 10390033) is methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate.
What is the SMILES notation for methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
The canonical SMILES for methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate is CCCCC/C=C/C1CC(=O)C(C#N)(C(=O)OC)[C@@H]2CC(=O)[C@H](C/C=C\CCCC(=O)OC)C12.
What is the InChIKey of methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
The InChIKey is JJXSPIDOCLMRGH-BADYRXRNSA-N. The full InChI is InChI=1S/C27H37NO6/c1-4-5-6-7-10-13-19-16-23(30)27(18-28,26(32)34-3)21-17-22(29)20(25(19)21)14-11-8-9-12-15-24(31)33-2/h8,10-11,13,19-21,25H,4-7,9,12,14-17H2,1-3H3/b11-8-,13-10+/t19?,20-,21+,25?,27?/m0/s1.
What are the key properties of methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 10390033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).