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

C12H20O4 — CID 11746379

IUPACethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1OC(OCC)C2
InChIInChI=1S/C12H20O4/c1-3-14-10-8-12(11(13)15-4-2)7-5-6-9(12)16-10/h9-10H,3-8H2,1-2H3/t9-,10?,12+/m0/s1
InChIKeyKEIZLUACAFRAAM-VXFCFVAISA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds4

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

ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate (PubChem CID 11746379) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
PubChem CID11746379
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1OC(OCC)C2
InChIInChI=1S/C12H20O4/c1-3-14-10-8-12(11(13)15-4-2)7-5-6-9(12)16-10/h9-10H,3-8H2,1-2H3/t9-,10?,12+/m0/s1
InChIKeyKEIZLUACAFRAAM-VXFCFVAISA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
methyl (2S,3aR,6aS)-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11735560
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
ethyl 3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 72833340
ethyl 1-(4-methyl-1,3-dioxetan-2-yl)cyclopropane-1-carboxylate
CID 67962947
ethyl 1-(4,4,6-trimethyl-1,3-oxazinan-2-yl)cyclopropane-1-carboxylate
CID 86716165
ethyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 155893446
ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate
CID 92592936
diethyl 2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 52921059
diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 102053932

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate (CID 11746379) is ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate is CCOC(=O)[C@@]12CCC[C@@H]1OC(OCC)C2.
What is the InChIKey of ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The InChIKey is KEIZLUACAFRAAM-VXFCFVAISA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-10-8-12(11(13)15-4-2)7-5-6-9(12)16-10/h9-10H,3-8H2,1-2H3/t9-,10?,12+/m0/s1.
What are the key properties of ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 11746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).