ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate

C13H20O5 — CID 101067226

IUPACethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1O[C@H](COC(C)=O)C2
InChIInChI=1S/C13H20O5/c1-3-16-12(15)13-6-4-5-11(13)18-10(7-13)8-17-9(2)14/h10-11H,3-8H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyYAEPITWKCMWFLW-GMXVVIOVSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds4

About ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate

ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate (PubChem CID 101067226) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
PubChem CID101067226
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1O[C@H](COC(C)=O)C2
InChIInChI=1S/C13H20O5/c1-3-16-12(15)13-6-4-5-11(13)18-10(7-13)8-17-9(2)14/h10-11H,3-8H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyYAEPITWKCMWFLW-GMXVVIOVSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The IUPAC name of ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate (CID 101067226) is ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate is CCOC(=O)[C@@]12CCC[C@@H]1O[C@H](COC(C)=O)C2.
What is the InChIKey of ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The InChIKey is YAEPITWKCMWFLW-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-16-12(15)13-6-4-5-11(13)18-10(7-13)8-17-9(2)14/h10-11H,3-8H2,1-2H3/t10-,11-,13+/m0/s1.
What are the key properties of ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aR,6aS)-2-(acetyloxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 101067226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).