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

C12H19O3+ — CID 135009186

IUPACethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate
SMILESCCOC(=O)[C@@]12C[CH+]C[C@]1(O)[C@@H](C)CC2
InChIInChI=1S/C12H19O3/c1-3-15-10(13)11-6-4-7-12(11,14)9(2)5-8-11/h4,9,14H,3,5-8H2,1-2H3/q+1/t9-,11-,12-/m0/s1
InChIKeyUSQOQSNSSBWWNH-DLOVCJGASA-N
MW211.28 g/mol
LogP1.69
Rot. Bonds2

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

ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate (PubChem CID 135009186) has the molecular formula C12H19O3+ and a molecular weight of 211.28 g/mol. Its IUPAC name is ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate
PubChem CID135009186
Molecular FormulaC12H19O3+
Molecular Weight211.28 g/mol
Exact Mass211.13
IUPAC Nameethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate
SMILESCCOC(=O)[C@@]12C[CH+]C[C@]1(O)[C@@H](C)CC2
InChIInChI=1S/C12H19O3/c1-3-15-10(13)11-6-4-7-12(11,14)9(2)5-8-11/h4,9,14H,3,5-8H2,1-2H3/q+1/t9-,11-,12-/m0/s1
InChIKeyUSQOQSNSSBWWNH-DLOVCJGASA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate?
The IUPAC name of ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate (CID 135009186) is ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate?
The canonical SMILES for ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate is CCOC(=O)[C@@]12C[CH+]C[C@]1(O)[C@@H](C)CC2.
What is the InChIKey of ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate?
The InChIKey is USQOQSNSSBWWNH-DLOVCJGASA-N. The full InChI is InChI=1S/C12H19O3/c1-3-15-10(13)11-6-4-7-12(11,14)9(2)5-8-11/h4,9,14H,3,5-8H2,1-2H3/q+1/t9-,11-,12-/m0/s1.
What are the key properties of ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate?
ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate has a molecular weight of 211.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate is sourced from PubChem (CID 135009186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).