methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate

C13H16O3 — CID 11572081

IUPACmethyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC(C)=C(C)C2
InChIInChI=1S/C13H16O3/c1-8-6-10-11(14)4-5-13(10,7-9(8)2)12(15)16-3/h4-5,10H,6-7H2,1-3H3/t10-,13+/m1/s1
InChIKeyQQTJNAIZOMUAFM-MFKMUULPSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds1

About methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate

methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate (PubChem CID 11572081) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
PubChem CID11572081
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC(C)=C(C)C2
InChIInChI=1S/C13H16O3/c1-8-6-10-11(14)4-5-13(10,7-9(8)2)12(15)16-3/h4-5,10H,6-7H2,1-3H3/t10-,13+/m1/s1
InChIKeyQQTJNAIZOMUAFM-MFKMUULPSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate
CID 10911601
methyl (3aS,4R,7aS)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11550220
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
CID 11715739
methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 134922680
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate
CID 134976614
methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate
CID 134977675
methyl (3aR)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975555
methyl (3aS,4R)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975556
methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate
CID 146020417
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 164889856

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The IUPAC name of methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate (CID 11572081) is methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC(C)=C(C)C2.
What is the InChIKey of methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The InChIKey is QQTJNAIZOMUAFM-MFKMUULPSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-10-11(14)4-5-13(10,7-9(8)2)12(15)16-3/h4-5,10H,6-7H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate is sourced from PubChem (CID 11572081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).