methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate

C12H18O3 — CID 134999705

IUPACmethyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCCC[C@H]1CCC2=O
InChIInChI=1S/C12H18O3/c1-15-11(14)8-12-7-3-2-4-9(12)5-6-10(12)13/h9H,2-8H2,1H3/t9-,12+/m0/s1
InChIKeyQVCVLUIJSOPNRC-JOYOIKCWSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate

methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate (PubChem CID 134999705) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate
PubChem CID134999705
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCCC[C@H]1CCC2=O
InChIInChI=1S/C12H18O3/c1-15-11(14)8-12-7-3-2-4-9(12)5-6-10(12)13/h9H,2-8H2,1H3/t9-,12+/m0/s1
InChIKeyQVCVLUIJSOPNRC-JOYOIKCWSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate with MolForge

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Related Compounds

[(1R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid methyl ester
CID 44371035
Methyl 2-acetyl-5-methylcyclopentane-1-carboxylate
CID 73833480
methyl (1R,2R,6S,7R)-8-oxotricyclo[5.4.0.02,6]undecane-1-carboxylate
CID 390964
Methyl 2-oxo-1,3,3a,4,5,6,7,7a-octahydroindene-1-carboxylate
CID 359513
Ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate
CID 101175007
Cyclohexanecarboxylic acid, 1-(2-oxopropyl)-, methyl ester
CID 10954529
Methyl 2-(2-oxocyclohexyl)propanoate
CID 12593958
Methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 13446756
(1-Oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
CID 66603946
methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
CID 146260774
methyl 3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-1-carboxylate
CID 301474
Ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate
CID 10398269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate (CID 134999705) is methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate is COC(=O)C[C@]12CCCC[C@H]1CCC2=O.
What is the InChIKey of methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate?
The InChIKey is QVCVLUIJSOPNRC-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-11(14)8-12-7-3-2-4-9(12)5-6-10(12)13/h9H,2-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate?
methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate is sourced from PubChem (CID 134999705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).