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

C13H18O3 — CID 10421093

IUPACethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
SMILESC#C[C@]12CCC[C@@]1(C(=O)OCC)CC[C@H]2O
InChIInChI=1S/C13H18O3/c1-3-12-7-5-8-13(12,9-6-10(12)14)11(15)16-4-2/h1,10,14H,4-9H2,2H3/t10-,12-,13+/m1/s1
InChIKeyIFFDAXPPYRXSCU-RTXFEEFZSA-N
MW222.28 g/mol
LogP1.49
Rot. Bonds2

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

ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate (PubChem CID 10421093) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
PubChem CID10421093
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
SMILESC#C[C@]12CCC[C@@]1(C(=O)OCC)CC[C@H]2O
InChIInChI=1S/C13H18O3/c1-3-12-7-5-8-13(12,9-6-10(12)14)11(15)16-4-2/h1,10,14H,4-9H2,2H3/t10-,12-,13+/m1/s1
InChIKeyIFFDAXPPYRXSCU-RTXFEEFZSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The IUPAC name of ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate (CID 10421093) is ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate is C#C[C@]12CCC[C@@]1(C(=O)OCC)CC[C@H]2O.
What is the InChIKey of ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The InChIKey is IFFDAXPPYRXSCU-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-12-7-5-8-13(12,9-6-10(12)14)11(15)16-4-2/h1,10,14H,4-9H2,2H3/t10-,12-,13+/m1/s1.
What are the key properties of ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate is sourced from PubChem (CID 10421093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).