ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate

C12H18O4 — CID 10900315

IUPACethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC(=O)[C@@]1(O)CCC2
InChIInChI=1S/C12H18O4/c1-2-16-10(14)11-6-3-5-9(13)12(11,15)8-4-7-11/h15H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyYMOVLQPLCQAUDE-NEPJUHHUSA-N
MW226.27 g/mol
LogP1.20
Rot. Bonds2

About ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate

ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate (PubChem CID 10900315) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
PubChem CID10900315
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC(=O)[C@@]1(O)CCC2
InChIInChI=1S/C12H18O4/c1-2-16-10(14)11-6-3-5-9(13)12(11,15)8-4-7-11/h15H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyYMOVLQPLCQAUDE-NEPJUHHUSA-N
XLogP1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate with MolForge

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Related Compounds

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CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
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2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate?
The IUPAC name of ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate (CID 10900315) is ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate is CCOC(=O)[C@]12CCCC(=O)[C@@]1(O)CCC2.
What is the InChIKey of ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate?
The InChIKey is YMOVLQPLCQAUDE-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-16-10(14)11-6-3-5-9(13)12(11,15)8-4-7-11/h15H,2-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate?
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 10900315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).