3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate

C13H18O5 — CID 102238445

IUPAC3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate
SMILESCCOC(=O)C1=C(C)O[C@@]2(C(=O)OC)CCC[C@@H]12
InChIInChI=1S/C13H18O5/c1-4-17-11(14)10-8(2)18-13(12(15)16-3)7-5-6-9(10)13/h9H,4-7H2,1-3H3/t9-,13-/m0/s1
InChIKeyUNVAZKBDTXFSHM-ZANVPECISA-N
MW254.28 g/mol
LogP1.57
Rot. Bonds3

About 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate

3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate (PubChem CID 102238445) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate
PubChem CID102238445
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate
SMILESCCOC(=O)C1=C(C)O[C@@]2(C(=O)OC)CCC[C@@H]12
InChIInChI=1S/C13H18O5/c1-4-17-11(14)10-8(2)18-13(12(15)16-3)7-5-6-9(10)13/h9H,4-7H2,1-3H3/t9-,13-/m0/s1
InChIKeyUNVAZKBDTXFSHM-ZANVPECISA-N
XLogP1.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate with MolForge

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Related Compounds

ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
CID 106874291
ethyl 2-methyl-1-(methylamino)cyclopentane-1-carboxylate
CID 65045182
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate
CID 177428792
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
ethyl 1-(cyclopropylamino)-2-methylcyclopentane-1-carboxylate
CID 65045290
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 163398407

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate?
The IUPAC name of 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate (CID 102238445) is 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate is CCOC(=O)C1=C(C)O[C@@]2(C(=O)OC)CCC[C@@H]12.
What is the InChIKey of 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate?
The InChIKey is UNVAZKBDTXFSHM-ZANVPECISA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-11(14)10-8(2)18-13(12(15)16-3)7-5-6-9(10)13/h9H,4-7H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate?
3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate is sourced from PubChem (CID 102238445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).