(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C16H20I2O3 — CID 11049529

IUPAC(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1OC2C(I)CCCC2/C1=C1/CC2CCCC(I)C2O1
InChIInChI=1S/C16H20I2O3/c17-10-5-1-3-8-7-12(20-14(8)10)13-9-4-2-6-11(18)15(9)21-16(13)19/h8-11,14-15H,1-7H2/b13-12+
InChIKeyPSIQQNKLZIQGSC-OUKQBFOZSA-N
MW514.14 g/mol
LogP4.16
Rot. Bonds

About (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 11049529) has the molecular formula C16H20I2O3 and a molecular weight of 514.14 g/mol. Its IUPAC name is (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID11049529
Molecular FormulaC16H20I2O3
Molecular Weight514.14 g/mol
Exact Mass513.95
IUPAC Name(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1OC2C(I)CCCC2/C1=C1/CC2CCCC(I)C2O1
InChIInChI=1S/C16H20I2O3/c17-10-5-1-3-8-7-12(20-14(8)10)13-9-4-2-6-11(18)15(9)21-16(13)19/h8-11,14-15H,1-7H2/b13-12+
InChIKeyPSIQQNKLZIQGSC-OUKQBFOZSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.14
LogP ≤ 54.16
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 11049529) is (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is O=C1OC2C(I)CCCC2/C1=C1/CC2CCCC(I)C2O1.
What is the InChIKey of (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is PSIQQNKLZIQGSC-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H20I2O3/c17-10-5-1-3-8-7-12(20-14(8)10)13-9-4-2-6-11(18)15(9)21-16(13)19/h8-11,14-15H,1-7H2/b13-12+.
What are the key properties of (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 514.14 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 11049529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).