2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol

C24H25IO5S — CID 130316119

IUPAC2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(I)cc2)s1
InChIInChI=1S/C24H25IO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
InChIKeyRCPHVOAWFHBQPF-UHFFFAOYSA-N
MW552.43 g/mol
LogP3.43
Rot. Bonds5

About 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol (PubChem CID 130316119) has the molecular formula C24H25IO5S and a molecular weight of 552.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
PubChem CID130316119
Molecular FormulaC24H25IO5S
Molecular Weight552.43 g/mol
Exact Mass552.05
IUPAC Name2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(I)cc2)s1
InChIInChI=1S/C24H25IO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
InChIKeyRCPHVOAWFHBQPF-UHFFFAOYSA-N
XLogP3.43
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.43
H-Bond Donors ≤ 54
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 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol (CID 130316119) is 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol is Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(I)cc2)s1.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol?
The InChIKey is RCPHVOAWFHBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol has a molecular weight of 552.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol is sourced from PubChem (CID 130316119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).