methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate

C20H21NO5 — CID 134845955

IUPACmethyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@]12CCCCN1[C@@H](/C=C/c1ccccc1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C20H21NO5/c1-25-19(24)20-11-5-6-12-21(20)14(10-9-13-7-3-2-4-8-13)15-16(20)18(23)26-17(15)22/h2-4,7-10,14-16H,5-6,11-12H2,1H3/b10-9+/t14-,15-,16+,20+/m0/s1
InChIKeyMEYXSNYNFUAMIH-OIXPOPJYSA-N
MW355.39 g/mol
LogP1.80
Rot. Bonds3

About methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate

methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate (PubChem CID 134845955) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
PubChem CID134845955
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@]12CCCCN1[C@@H](/C=C/c1ccccc1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C20H21NO5/c1-25-19(24)20-11-5-6-12-21(20)14(10-9-13-7-3-2-4-8-13)15-16(20)18(23)26-17(15)22/h2-4,7-10,14-16H,5-6,11-12H2,1H3/b10-9+/t14-,15-,16+,20+/m0/s1
InChIKeyMEYXSNYNFUAMIH-OIXPOPJYSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate with MolForge

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Related Compounds

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981357
methyl (3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981383
methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981449
methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24982498
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
Methyl (3ar,4s,6r,6as)-4-methyl-1,3-dioxo-6-phenylhexahydrofuro[3,4-c]pyrrole-4-carboxylate
CID 13968862
(2R,3R,5S,6R,7aS)-6-tert-butyl 2,7a-dimethyl 2-methyl-5-phenyl-3-((E)-styryl)hexahydro-1H-pyrrolizine-2,6,7a-tricarboxylate
CID 70698511
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560637
methyl (1S,2R,3R,8S)-2-(2-methoxy-2-oxoacetyl)-1-phenyl-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 101576331
dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 102358937
Methyl (3ar,4s,6r,6as)-4-ethyl-1,3-dioxo-6-phenylhexahydrofuro[3,4-c]pyrrole-4-carboxylate
CID 129744300

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate?
The IUPAC name of methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate (CID 134845955) is methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate?
The canonical SMILES for methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate is COC(=O)[C@]12CCCCN1[C@@H](/C=C/c1ccccc1)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is MEYXSNYNFUAMIH-OIXPOPJYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-19(24)20-11-5-6-12-21(20)14(10-9-13-7-3-2-4-8-13)15-16(20)18(23)26-17(15)22/h2-4,7-10,14-16H,5-6,11-12H2,1H3/b10-9+/t14-,15-,16+,20+/m0/s1.
What are the key properties of methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate?
methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 134845955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).