ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate

C14H20I2O3 — CID 102386340

IUPACethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate
SMILESCCOC(=O)C12CCCCC/C(I)=C\1OC(CI)C2
InChIInChI=1S/C14H20I2O3/c1-2-18-13(17)14-7-5-3-4-6-11(16)12(14)19-10(8-14)9-15/h10H,2-9H2,1H3/b12-11-
InChIKeySXPRZAKTNGTKAN-QXMHVHEDSA-N
MW490.12 g/mol
LogP4.37
Rot. Bonds3

About ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate

ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate (PubChem CID 102386340) has the molecular formula C14H20I2O3 and a molecular weight of 490.12 g/mol. Its IUPAC name is ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate.

Molecular Properties

Compound Nameethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate
PubChem CID102386340
Molecular FormulaC14H20I2O3
Molecular Weight490.12 g/mol
Exact Mass489.95
IUPAC Nameethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate
SMILESCCOC(=O)C12CCCCC/C(I)=C\1OC(CI)C2
InChIInChI=1S/C14H20I2O3/c1-2-18-13(17)14-7-5-3-4-6-11(16)12(14)19-10(8-14)9-15/h10H,2-9H2,1H3/b12-11-
InChIKeySXPRZAKTNGTKAN-QXMHVHEDSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.12
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate?
The IUPAC name of ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate (CID 102386340) is ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate.
What is the SMILES notation for ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate?
The canonical SMILES for ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate is CCOC(=O)C12CCCCC/C(I)=C\1OC(CI)C2.
What is the InChIKey of ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate?
The InChIKey is SXPRZAKTNGTKAN-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H20I2O3/c1-2-18-13(17)14-7-5-3-4-6-11(16)12(14)19-10(8-14)9-15/h10H,2-9H2,1H3/b12-11-.
What are the key properties of ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate?
ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate has a molecular weight of 490.12 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate is sourced from PubChem (CID 102386340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).