dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate

C11H14O5 — CID 134993917

IUPACdimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2COC[C@H]12
InChIInChI=1S/C11H14O5/c1-14-10(12)6-3-7(11(13)15-2)9-5-16-4-8(6)9/h3,6,8-9H,4-5H2,1-2H3/t6-,8+,9-/m1/s1
InChIKeyHRNLBNZGDJPFLK-BWVDBABLSA-N
MW226.23 g/mol
LogP0.15
Rot. Bonds2

About dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate

dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate (PubChem CID 134993917) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
PubChem CID134993917
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2COC[C@H]12
InChIInChI=1S/C11H14O5/c1-14-10(12)6-3-7(11(13)15-2)9-5-16-4-8(6)9/h3,6,8-9H,4-5H2,1-2H3/t6-,8+,9-/m1/s1
InChIKeyHRNLBNZGDJPFLK-BWVDBABLSA-N
XLogP0.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate with MolForge

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Related Compounds

Vibralactone S
CID 132566490
Vibralactone Z3
CID 146684363
Differolide
CID 196611
Diethyl cyclopent-2-ene-1,2-dicarboxylate
CID 10242278
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 639166
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 25128428
Methyl 5-oxanorbornene-2-carboxylate
CID 22020023
(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 24812687
3-O-ethyl 1-O-methyl cyclopent-3-ene-1,3-dicarboxylate
CID 10081438
2-O-ethyl 1-O-methyl cyclopent-2-ene-1,2-dicarboxylate
CID 10442711

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate (CID 134993917) is dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate is COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2COC[C@H]12.
What is the InChIKey of dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
The InChIKey is HRNLBNZGDJPFLK-BWVDBABLSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-10(12)6-3-7(11(13)15-2)9-5-16-4-8(6)9/h3,6,8-9H,4-5H2,1-2H3/t6-,8+,9-/m1/s1.
What are the key properties of dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate is sourced from PubChem (CID 134993917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).