methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate

C15H20O4 — CID 10945309

IUPACmethyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-4-8-15(13(18)19-3)10-5-6-11(16)14(10,2)9-7-12(15)17/h4,10H,1,5-9H2,2-3H3/t10-,14+,15-/m1/s1
InChIKeyAQWFAAKTKCIKJS-WKPIXPDZSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds3

About methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate

methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate (PubChem CID 10945309) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
PubChem CID10945309
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-4-8-15(13(18)19-3)10-5-6-11(16)14(10,2)9-7-12(15)17/h4,10H,1,5-9H2,2-3H3/t10-,14+,15-/m1/s1
InChIKeyAQWFAAKTKCIKJS-WKPIXPDZSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-1-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 15659838
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
CID 11149740
Methyl 2,2-dimethyl-6-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 11736243
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
Methyl 2,2-dimethyl-5-[(9z)-octadec-9-enoyl]-4,6-dioxocyclohexane-1-carboxylate
CID 25159233
methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
CID 42611771
Dimethyl 2-(3-oxocyclopentyl)-2-prop-2-enylpropanedioate
CID 101798003
methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576008
Dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate
CID 132567596

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
The IUPAC name of methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate (CID 10945309) is methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate is C=CC[C@]1(C(=O)OC)C(=O)CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
The InChIKey is AQWFAAKTKCIKJS-WKPIXPDZSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-8-15(13(18)19-3)10-5-6-11(16)14(10,2)9-7-12(15)17/h4,10H,1,5-9H2,2-3H3/t10-,14+,15-/m1/s1.
What are the key properties of methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate is sourced from PubChem (CID 10945309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).