dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate

C24H22I2O4 — CID 11146602

IUPACdimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
SMILESCOC(=O)C1[C@H]2C3=C4[C@@H]5C(I)[C@@H]6C7=C([C@@H]8C(I)[C@H]3C5C86)[C@@H]1C1C2[C@@H]4C(C(=O)OC)[C@@H]71
InChIInChI=1S/C24H22I2O4/c1-29-23(27)19-9-3-4-10(19)6-8-12(4)20(24(28)30-2)11(3)7-5(9)15-13-14(16(6)21(15)25)18(8)22(26)17(7)13/h3-4,9-22H,1-2H3/t3?,4?,9-,10+,11+,12-,13?,14?,15-,16+,17+,18-,19?,20?,21?,22?
InChIKeyRSEWONSHQRBJLJ-ZOXNOHCXSA-N
MW628.24 g/mol
LogP3.28
Rot. Bonds2

About dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate

dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate (PubChem CID 11146602) has the molecular formula C24H22I2O4 and a molecular weight of 628.24 g/mol. Its IUPAC name is dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
PubChem CID11146602
Molecular FormulaC24H22I2O4
Molecular Weight628.24 g/mol
Exact Mass627.96
IUPAC Namedimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
SMILESCOC(=O)C1[C@H]2C3=C4[C@@H]5C(I)[C@@H]6C7=C([C@@H]8C(I)[C@H]3C5C86)[C@@H]1C1C2[C@@H]4C(C(=O)OC)[C@@H]71
InChIInChI=1S/C24H22I2O4/c1-29-23(27)19-9-3-4-10(19)6-8-12(4)20(24(28)30-2)11(3)7-5(9)15-13-14(16(6)21(15)25)18(8)22(26)17(7)13/h3-4,9-22H,1-2H3/t3?,4?,9-,10+,11+,12-,13?,14?,15-,16+,17+,18-,19?,20?,21?,22?
InChIKeyRSEWONSHQRBJLJ-ZOXNOHCXSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
The IUPAC name of dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate (CID 11146602) is dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate is COC(=O)C1[C@H]2C3=C4[C@@H]5C(I)[C@@H]6C7=C([C@@H]8C(I)[C@H]3C5C86)[C@@H]1C1C2[C@@H]4C(C(=O)OC)[C@@H]71.
What is the InChIKey of dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
The InChIKey is RSEWONSHQRBJLJ-ZOXNOHCXSA-N. The full InChI is InChI=1S/C24H22I2O4/c1-29-23(27)19-9-3-4-10(19)6-8-12(4)20(24(28)30-2)11(3)7-5(9)15-13-14(16(6)21(15)25)18(8)22(26)17(7)13/h3-4,9-22H,1-2H3/t3?,4?,9-,10+,11+,12-,13?,14?,15-,16+,17+,18-,19?,20?,21?,22?.
What are the key properties of dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate has a molecular weight of 628.24 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate is sourced from PubChem (CID 11146602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).