(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol

C26H29FO3S — CID 144753931

About (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol

(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 144753931) has the molecular formula C26H29FO3S and a molecular weight of 440.58 g/mol. Its IUPAC name is (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 144753931
• Molecular Formula: C26H29FO3S
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.18
• IUPAC Name: (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
• SMILES: CC[C@@H]1C[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C26H29FO3S/c1-3-17-14-23(30-24(15-28)26(17)29)19-5-4-16(2)20(12-19)13-22-10-11-25(31-22)18-6-8-21(27)9-7-18/h4-12,17,23-24,26,28-29H,3,13-15H2,1-2H3/t17-,23-,24-,26+/m1/s1
• InChIKey: CZBRMNFDPWAFRY-KPPCOUORSA-N
• XLogP: 5.66
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol?

The IUPAC name of (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol (CID 144753931) is (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol.

What is the SMILES notation for (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol?

The canonical SMILES for (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol is CC[C@@H]1C[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@H]1O.

What is the InChIKey of (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol?

The InChIKey is CZBRMNFDPWAFRY-KPPCOUORSA-N. The full InChI is InChI=1S/C26H29FO3S/c1-3-17-14-23(30-24(15-28)26(17)29)19-5-4-16(2)20(12-19)13-22-10-11-25(31-22)18-6-8-21(27)9-7-18/h4-12,17,23-24,26,28-29H,3,13-15H2,1-2H3/t17-,23-,24-,26+/m1/s1.

What are the key properties of (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol?

(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 440.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 144753931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).