dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate

C21H27NO6 — CID 135013714

IUPACdimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate
SMILESCCN1C(=O)[C@H]2[C@H](CC(C)=C3C(C)=CCC(C(=O)OC)(C(=O)OC)C[C@H]32)C1=O
InChIInChI=1S/C21H27NO6/c1-6-22-17(23)13-9-12(3)15-11(2)7-8-21(19(25)27-4,20(26)28-5)10-14(15)16(13)18(22)24/h7,13-14,16H,6,8-10H2,1-5H3/t13-,14+,16-/m0/s1
InChIKeyGUPLYJTWMUMHET-LZWOXQAQSA-N
MW389.45 g/mol
LogP2.02
Rot. Bonds3

About dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate

dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate (PubChem CID 135013714) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate
PubChem CID135013714
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namedimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate
SMILESCCN1C(=O)[C@H]2[C@H](CC(C)=C3C(C)=CCC(C(=O)OC)(C(=O)OC)C[C@H]32)C1=O
InChIInChI=1S/C21H27NO6/c1-6-22-17(23)13-9-12(3)15-11(2)7-8-21(19(25)27-4,20(26)28-5)10-14(15)16(13)18(22)24/h7,13-14,16H,6,8-10H2,1-5H3/t13-,14+,16-/m0/s1
InChIKeyGUPLYJTWMUMHET-LZWOXQAQSA-N
XLogP2.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate with MolForge

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Related Compounds

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
dimethyl (3E)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
CID 11727397
methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429947
Dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
CID 23244128
dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
CID 100985969

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate?
The IUPAC name of dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate (CID 135013714) is dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate?
The canonical SMILES for dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate is CCN1C(=O)[C@H]2[C@H](CC(C)=C3C(C)=CCC(C(=O)OC)(C(=O)OC)C[C@H]32)C1=O.
What is the InChIKey of dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate?
The InChIKey is GUPLYJTWMUMHET-LZWOXQAQSA-N. The full InChI is InChI=1S/C21H27NO6/c1-6-22-17(23)13-9-12(3)15-11(2)7-8-21(19(25)27-4,20(26)28-5)10-14(15)16(13)18(22)24/h7,13-14,16H,6,8-10H2,1-5H3/t13-,14+,16-/m0/s1.
What are the key properties of dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate?
dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate is sourced from PubChem (CID 135013714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).