ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate

C13H20O5 — CID 25149472

IUPACethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C)[C@H]2C(=O)O[C@H](OCC)[C@H]21
InChIInChI=1S/C13H20O5/c1-4-16-11(14)8-6-7(3)9-10(8)13(17-5-2)18-12(9)15/h7-10,13H,4-6H2,1-3H3/t7-,8+,9-,10+,13+/m1/s1
InChIKeyAXJBXPGYAOACFI-DUYQIWHPSA-N
MW256.30 g/mol
LogP1.36
Rot. Bonds4

About ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate

ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 25149472) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
PubChem CID25149472
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C)[C@H]2C(=O)O[C@H](OCC)[C@H]21
InChIInChI=1S/C13H20O5/c1-4-16-11(14)8-6-7(3)9-10(8)13(17-5-2)18-12(9)15/h7-10,13H,4-6H2,1-3H3/t7-,8+,9-,10+,13+/m1/s1
InChIKeyAXJBXPGYAOACFI-DUYQIWHPSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Hexahydro-1h-1,6-epoxycyclopenta[1,2-c:3,4-c']difuran-3,4-dione
CID 223841
(3aR,6aS)-1-methoxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 15933477
ethyl (1S,3aR,6S,6aS)-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149470
(4S,7S,10R)-4,6,6-trimethyl-2,12-dioxatetracyclo[5.5.1.04,13.010,13]tridecane-3,11-dione
CID 176421451
3-Oxabicyclo[3.3.0]octane-2,7-dione, 4-methoxy-, trans-
CID 543128
3-Oxabicyclo[3.3.0]octan-2-one, 4,7,7-tris(methoxy)-
CID 566262
2,8,12-Trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
CID 15807395
(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid
CID 11566370
(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22805157
(3aS,4R,5S,6aR)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22805161
(1S,5R,6S)-6-Diethoxymethyl-2-oxabicyclo-[3,3,0]octan-3-one
CID 22813163
Tetrakis(ethoxymethyl) cyclopentane-1,2,3,4-tetracarboxylate
CID 57611461

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (CID 25149472) is ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is CCOC(=O)[C@H]1C[C@@H](C)[C@H]2C(=O)O[C@H](OCC)[C@H]21.
What is the InChIKey of ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is AXJBXPGYAOACFI-DUYQIWHPSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-16-11(14)8-6-7(3)9-10(8)13(17-5-2)18-12(9)15/h7-10,13H,4-6H2,1-3H3/t7-,8+,9-,10+,13+/m1/s1.
What are the key properties of ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 25149472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).