dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate

C16H14I2O6 — CID 117069745

IUPACdimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
SMILESCOC(=O)C12C3C(O)=C(I)C4C3C3C(C(O)=C(I)C31)C42C(=O)OC
InChIInChI=1S/C16H14I2O6/c1-23-13(21)15-5-3-4-6(10(18)11(19)7(4)15)16(15,14(22)24-2)8(3)12(20)9(5)17/h3-8,19-20H,1-2H3
InChIKeyJYIXQOLTEARTOK-UHFFFAOYSA-N
MW556.09 g/mol
LogP2.48
Rot. Bonds2

About dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate

dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate (PubChem CID 117069745) has the molecular formula C16H14I2O6 and a molecular weight of 556.09 g/mol. Its IUPAC name is dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
PubChem CID117069745
Molecular FormulaC16H14I2O6
Molecular Weight556.09 g/mol
Exact Mass555.89
IUPAC Namedimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
SMILESCOC(=O)C12C3C(O)=C(I)C4C3C3C(C(O)=C(I)C31)C42C(=O)OC
InChIInChI=1S/C16H14I2O6/c1-23-13(21)15-5-3-4-6(10(18)11(19)7(4)15)16(15,14(22)24-2)8(3)12(20)9(5)17/h3-8,19-20H,1-2H3
InChIKeyJYIXQOLTEARTOK-UHFFFAOYSA-N
XLogP2.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate (CID 117069745) is dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate is COC(=O)C12C3C(O)=C(I)C4C3C3C(C(O)=C(I)C31)C42C(=O)OC.
What is the InChIKey of dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
The InChIKey is JYIXQOLTEARTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14I2O6/c1-23-13(21)15-5-3-4-6(10(18)11(19)7(4)15)16(15,14(22)24-2)8(3)12(20)9(5)17/h3-8,19-20H,1-2H3.
What are the key properties of dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate has a molecular weight of 556.09 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate is sourced from PubChem (CID 117069745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).