1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate

C23H28I2O6 — CID 129157278

IUPAC1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
SMILESC/C=C/C(=O)OC1(I)CC2CC(COC(=O)/C=C\C(=O)OC3(I)CC4CCC3C4)C1C2
InChIInChI=1S/C23H28I2O6/c1-2-3-20(27)31-23(25)12-15-8-16(18(23)10-15)13-29-19(26)6-7-21(28)30-22(24)11-14-4-5-17(22)9-14/h2-3,6-7,14-18H,4-5,8-13H2,1H3/b3-2+,7-6-
InChIKeyAYBPLKKEXZWUTH-OBJMPXFKSA-N
MW654.28 g/mol
LogP4.88
Rot. Bonds7

About 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate

1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate (PubChem CID 129157278) has the molecular formula C23H28I2O6 and a molecular weight of 654.28 g/mol. Its IUPAC name is 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
PubChem CID129157278
Molecular FormulaC23H28I2O6
Molecular Weight654.28 g/mol
Exact Mass654.00
IUPAC Name1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
SMILESC/C=C/C(=O)OC1(I)CC2CC(COC(=O)/C=C\C(=O)OC3(I)CC4CCC3C4)C1C2
InChIInChI=1S/C23H28I2O6/c1-2-3-20(27)31-23(25)12-15-8-16(18(23)10-15)13-29-19(26)6-7-21(28)30-22(24)11-14-4-5-17(22)9-14/h2-3,6-7,14-18H,4-5,8-13H2,1H3/b3-2+,7-6-
InChIKeyAYBPLKKEXZWUTH-OBJMPXFKSA-N
XLogP4.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.28
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate (CID 129157278) is 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate is C/C=C/C(=O)OC1(I)CC2CC(COC(=O)/C=C\C(=O)OC3(I)CC4CCC3C4)C1C2.
What is the InChIKey of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
The InChIKey is AYBPLKKEXZWUTH-OBJMPXFKSA-N. The full InChI is InChI=1S/C23H28I2O6/c1-2-3-20(27)31-23(25)12-15-8-16(18(23)10-15)13-29-19(26)6-7-21(28)30-22(24)11-14-4-5-17(22)9-14/h2-3,6-7,14-18H,4-5,8-13H2,1H3/b3-2+,7-6-.
What are the key properties of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate has a molecular weight of 654.28 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate is sourced from PubChem (CID 129157278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).