methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

C12H20O3 — CID 118606151

IUPACmethyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C12H20O3/c1-12-7-3-4-8(11(14)15-2)9(12)5-6-10(12)13/h8-10,13H,3-7H2,1-2H3/t8-,9+,10+,12+/m1/s1
InChIKeyBEUGELZRKSMUDH-WDCWCFNPSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds1

About methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 118606151) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID118606151
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C12H20O3/c1-12-7-3-4-8(11(14)15-2)9(12)5-6-10(12)13/h8-10,13H,3-7H2,1-2H3/t8-,9+,10+,12+/m1/s1
InChIKeyBEUGELZRKSMUDH-WDCWCFNPSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate with MolForge

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Related Compounds

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methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
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CID 15765637
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
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methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 118606151) is methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is COC(=O)[C@@H]1CCC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is BEUGELZRKSMUDH-WDCWCFNPSA-N. The full InChI is InChI=1S/C12H20O3/c1-12-7-3-4-8(11(14)15-2)9(12)5-6-10(12)13/h8-10,13H,3-7H2,1-2H3/t8-,9+,10+,12+/m1/s1.
What are the key properties of methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 118606151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).