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

C12H18O5 — CID 25149649

IUPACethyl (1S,3aR,4R,6S,6aS)-1-methoxy-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](OC)[C@H]21
InChIInChI=1S/C12H18O5/c1-4-16-10(13)7-5-6(2)8-9(7)12(15-3)17-11(8)14/h6-9,12H,4-5H2,1-3H3/t6-,7+,8-,9+,12+/m1/s1
InChIKeyHZNYUIWHUDIGFP-BLHGMNIDSA-N
MW242.27 g/mol
LogP0.97
Rot. Bonds3

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

ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 25149649) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-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-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
PubChem CID25149649
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (1S,3aR,4R,6S,6aS)-1-methoxy-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](OC)[C@H]21
InChIInChI=1S/C12H18O5/c1-4-16-10(13)7-5-6(2)8-9(7)12(15-3)17-11(8)14/h6-9,12H,4-5H2,1-3H3/t6-,7+,8-,9+,12+/m1/s1
InChIKeyHZNYUIWHUDIGFP-BLHGMNIDSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-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-methoxy-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-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (CID 25149649) is ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-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-methoxy-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-methoxy-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](OC)[C@H]21.
What is the InChIKey of ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is HZNYUIWHUDIGFP-BLHGMNIDSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-16-10(13)7-5-6(2)8-9(7)12(15-3)17-11(8)14/h6-9,12H,4-5H2,1-3H3/t6-,7+,8-,9+,12+/m1/s1.
What are the key properties of ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.97, 3 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-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 25149649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).