methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate

C12H14O3 — CID 138975556

IUPACmethyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C1CC=C[C@H]2C
InChIInChI=1S/C12H14O3/c1-8-4-3-5-9-10(13)6-7-12(8,9)11(14)15-2/h3-4,6-9H,5H2,1-2H3/t8-,9?,12+/m1/s1
InChIKeyQIAACKYCYWXRCT-JGJVNGFWSA-N
MW206.24 g/mol
LogP1.50
Rot. Bonds1

About methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate

methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate (PubChem CID 138975556) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
PubChem CID138975556
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C1CC=C[C@H]2C
InChIInChI=1S/C12H14O3/c1-8-4-3-5-9-10(13)6-7-12(8,9)11(14)15-2/h3-4,6-9H,5H2,1-2H3/t8-,9?,12+/m1/s1
InChIKeyQIAACKYCYWXRCT-JGJVNGFWSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate with MolForge

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Related Compounds

Methyltetrahydrophthalic anhydride
CID 198243
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681975
Methyl 2-(2-oxocyclopent-3-en-1-yl)acetate
CID 85886740
(2-Oxocyclohex-3-enyl)acetic acid, methyl ester
CID 549432
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,4,7-trimethyl-
CID 556593
methyl (3aS,4R,7aS)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11550220
methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11572081
(3aR,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 23270646
methyl (1S)-5-oxocyclohex-3-ene-1-carboxylate
CID 124629852

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The IUPAC name of methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate (CID 138975556) is methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate is COC(=O)[C@]12C=CC(=O)C1CC=C[C@H]2C.
What is the InChIKey of methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The InChIKey is QIAACKYCYWXRCT-JGJVNGFWSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-4-3-5-9-10(13)6-7-12(8,9)11(14)15-2/h3-4,6-9H,5H2,1-2H3/t8-,9?,12+/m1/s1.
What are the key properties of methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate is sourced from PubChem (CID 138975556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).