ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate

C12H20O3 — CID 11735992

IUPACethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]1(O)C(C)CC2
InChIInChI=1S/C12H20O3/c1-3-15-10(13)11-6-4-7-12(11,14)9(2)5-8-11/h9,14H,3-8H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyNESDTXWZQJXTKC-WEBCLNCGSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds2

About ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate

ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate (PubChem CID 11735992) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
PubChem CID11735992
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]1(O)C(C)CC2
InChIInChI=1S/C12H20O3/c1-3-15-10(13)11-6-4-7-12(11,14)9(2)5-8-11/h9,14H,3-8H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyNESDTXWZQJXTKC-WEBCLNCGSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 134861012
ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 54757364
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 2-methyl-1-(methylamino)cyclopentane-1-carboxylate
CID 65045182
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
CID 129125852
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethane;ethyl 1-hydroxy-4-methoxycyclohexane-1-carboxylate
CID 143528155
ethyl 2-ethyl-4,5-dimethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298799
ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 10105534

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate (CID 11735992) is ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate is CCOC(=O)[C@@]12CCC[C@]1(O)C(C)CC2.
What is the InChIKey of ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The InChIKey is NESDTXWZQJXTKC-WEBCLNCGSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-15-10(13)11-6-4-7-12(11,14)9(2)5-8-11/h9,14H,3-8H2,1-2H3/t9?,11-,12-/m0/s1.
What are the key properties of ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate is sourced from PubChem (CID 11735992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).