trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate

C13H18O7 — CID 72544082

IUPACtrimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate
SMILESCOC(=O)[C@@H]1OC(C(=O)OC)(C(=O)OC)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H18O7/c1-17-10(14)9-7-5-4-6-8(7)13(20-9,11(15)18-2)12(16)19-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyOKXLKEPOFBEWQN-DJLDLDEBSA-N
MW286.28 g/mol
LogP0.06
Rot. Bonds3

About trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate

trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate (PubChem CID 72544082) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate
PubChem CID72544082
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nametrimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate
SMILESCOC(=O)[C@@H]1OC(C(=O)OC)(C(=O)OC)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H18O7/c1-17-10(14)9-7-5-4-6-8(7)13(20-9,11(15)18-2)12(16)19-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyOKXLKEPOFBEWQN-DJLDLDEBSA-N
XLogP0.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate?
The IUPAC name of trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate (CID 72544082) is trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate.
What is the SMILES notation for trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate?
The canonical SMILES for trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate is COC(=O)[C@@H]1OC(C(=O)OC)(C(=O)OC)[C@@H]2CCC[C@@H]21.
What is the InChIKey of trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate?
The InChIKey is OKXLKEPOFBEWQN-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H18O7/c1-17-10(14)9-7-5-4-6-8(7)13(20-9,11(15)18-2)12(16)19-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m0/s1.
What are the key properties of trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate?
trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate has a molecular weight of 286.28 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate is sourced from PubChem (CID 72544082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).