1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol

C24H29IO6 — CID 130207709

IUPAC1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol
SMILESCc1ccc(C2OC(C(O)CO)C3OC(c4ccc(C)c(C)c4)OC(I)C3O2)cc1C
InChIInChI=1S/C24H29IO6/c1-12-5-7-16(9-14(12)3)23-28-19(18(27)11-26)20-21(30-23)22(25)31-24(29-20)17-8-6-13(2)15(4)10-17/h5-10,18-24,26-27H,11H2,1-4H3
InChIKeyCOSSEHWZKNDJGA-UHFFFAOYSA-N
MW540.39 g/mol
LogP3.93
Rot. Bonds4

About 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol

1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol (PubChem CID 130207709) has the molecular formula C24H29IO6 and a molecular weight of 540.39 g/mol. Its IUPAC name is 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol
PubChem CID130207709
Molecular FormulaC24H29IO6
Molecular Weight540.39 g/mol
Exact Mass540.10
IUPAC Name1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol
SMILESCc1ccc(C2OC(C(O)CO)C3OC(c4ccc(C)c(C)c4)OC(I)C3O2)cc1C
InChIInChI=1S/C24H29IO6/c1-12-5-7-16(9-14(12)3)23-28-19(18(27)11-26)20-21(30-23)22(25)31-24(29-20)17-8-6-13(2)15(4)10-17/h5-10,18-24,26-27H,11H2,1-4H3
InChIKeyCOSSEHWZKNDJGA-UHFFFAOYSA-N
XLogP3.93
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol?
The IUPAC name of 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol (CID 130207709) is 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol is Cc1ccc(C2OC(C(O)CO)C3OC(c4ccc(C)c(C)c4)OC(I)C3O2)cc1C.
What is the InChIKey of 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol?
The InChIKey is COSSEHWZKNDJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IO6/c1-12-5-7-16(9-14(12)3)23-28-19(18(27)11-26)20-21(30-23)22(25)31-24(29-20)17-8-6-13(2)15(4)10-17/h5-10,18-24,26-27H,11H2,1-4H3.
What are the key properties of 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol?
1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol has a molecular weight of 540.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol is sourced from PubChem (CID 130207709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).