3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol

C25H30O4S — CID 10159537

About 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol (PubChem CID 10159537) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol.

Molecular Properties

• Compound Name: 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
• PubChem CID: 10159537
• Molecular Formula: C25H30O4S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.19
• IUPAC Name: 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
• SMILES: CCC(O)(CC)c1ccc(-c2ccc(OCc3ccc(CO)c(CO)c3)s2)c(C)c1
• InChI: InChI=1S/C25H30O4S/c1-4-25(28,5-2)21-8-9-22(17(3)12-21)23-10-11-24(30-23)29-16-18-6-7-19(14-26)20(13-18)15-27/h6-13,26-28H,4-5,14-16H2,1-3H3
• InChIKey: FLOCLDJYKKAGAH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?

The IUPAC name of 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol (CID 10159537) is 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol.

What is the SMILES notation for 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?

The canonical SMILES for 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2ccc(OCc3ccc(CO)c(CO)c3)s2)c(C)c1.

What is the InChIKey of 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?

The InChIKey is FLOCLDJYKKAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-4-25(28,5-2)21-8-9-22(17(3)12-21)23-10-11-24(30-23)29-16-18-6-7-19(14-26)20(13-18)15-27/h6-13,26-28H,4-5,14-16H2,1-3H3.

What are the key properties of 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol has a molecular weight of 426.58 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol is sourced from PubChem (CID 10159537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).