dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate

C12H17IO5 — CID 11035972

IUPACdimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](CI)[C@H]2OCC[C@H]21
InChIInChI=1S/C12H17IO5/c1-16-10(14)12(11(15)17-2)5-7(6-13)9-8(12)3-4-18-9/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyBJCGONMONNXVKV-DJLDLDEBSA-N
MW368.17 g/mol
LogP1.18
Rot. Bonds3

About dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate

dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate (PubChem CID 11035972) has the molecular formula C12H17IO5 and a molecular weight of 368.17 g/mol. Its IUPAC name is dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
PubChem CID11035972
Molecular FormulaC12H17IO5
Molecular Weight368.17 g/mol
Exact Mass368.01
IUPAC Namedimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](CI)[C@H]2OCC[C@H]21
InChIInChI=1S/C12H17IO5/c1-16-10(14)12(11(15)17-2)5-7(6-13)9-8(12)3-4-18-9/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyBJCGONMONNXVKV-DJLDLDEBSA-N
XLogP1.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate (CID 11035972) is dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](CI)[C@H]2OCC[C@H]21.
What is the InChIKey of dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate?
The InChIKey is BJCGONMONNXVKV-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H17IO5/c1-16-10(14)12(11(15)17-2)5-7(6-13)9-8(12)3-4-18-9/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate?
dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate has a molecular weight of 368.17 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate is sourced from PubChem (CID 11035972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).