2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol

C25H32O9S — CID 123744582

IUPAC2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol
SMILESCS(=O)(=O)CCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)cc3c2OCC3)cc1
InChIInChI=1S/C25H32O9S/c1-35(30,31)10-2-8-32-19-5-3-15(4-6-19)11-17-13-18(12-16-7-9-33-24(16)17)25-23(29)22(28)21(27)20(14-26)34-25/h3-6,12-13,20-23,25-29H,2,7-11,14H2,1H3
InChIKeyPHUHDVZOFOMOPI-UHFFFAOYSA-N
MW508.59 g/mol
LogP0.54
Rot. Bonds9

About 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol (PubChem CID 123744582) has the molecular formula C25H32O9S and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol
PubChem CID123744582
Molecular FormulaC25H32O9S
Molecular Weight508.59 g/mol
Exact Mass508.18
IUPAC Name2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol
SMILESCS(=O)(=O)CCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)cc3c2OCC3)cc1
InChIInChI=1S/C25H32O9S/c1-35(30,31)10-2-8-32-19-5-3-15(4-6-19)11-17-13-18(12-16-7-9-33-24(16)17)25-23(29)22(28)21(27)20(14-26)34-25/h3-6,12-13,20-23,25-29H,2,7-11,14H2,1H3
InChIKeyPHUHDVZOFOMOPI-UHFFFAOYSA-N
XLogP0.54
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol (CID 123744582) is 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol is CS(=O)(=O)CCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)cc3c2OCC3)cc1.
What is the InChIKey of 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol?
The InChIKey is PHUHDVZOFOMOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O9S/c1-35(30,31)10-2-8-32-19-5-3-15(4-6-19)11-17-13-18(12-16-7-9-33-24(16)17)25-23(29)22(28)21(27)20(14-26)34-25/h3-6,12-13,20-23,25-29H,2,7-11,14H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol has a molecular weight of 508.59 g/mol, XLogP of 0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 123744582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).