2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

C30H31FO8S — CID 72695018

About 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 72695018) has the molecular formula C30H31FO8S and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
• PubChem CID: 72695018
• Molecular Formula: C30H31FO8S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
• SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c(C2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
• InChI: InChI=1S/C30H31FO8S/c1-17-9-21(36-7-4-8-40(3,34)35)10-18(2)30(17)19-5-6-24(31)23(11-19)28-16-38-26-13-22-20(12-29(32)33)15-37-25(22)14-27(26)39-28/h5-6,9-11,13-14,20,28H,4,7-8,12,15-16H2,1-3H3,(H,32,33)/t20-,28?/m1/s1
• InChIKey: TVHKXQSOYHVKFL-HFLPEKOISA-N
• XLogP: 5.39
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The IUPAC name of 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 72695018) is 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

What is the SMILES notation for 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The canonical SMILES for 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c(C2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1.

What is the InChIKey of 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The InChIKey is TVHKXQSOYHVKFL-HFLPEKOISA-N. The full InChI is InChI=1S/C30H31FO8S/c1-17-9-21(36-7-4-8-40(3,34)35)10-18(2)30(17)19-5-6-24(31)23(11-19)28-16-38-26-13-22-20(12-29(32)33)15-37-25(22)14-27(26)39-28/h5-6,9-11,13-14,20,28H,4,7-8,12,15-16H2,1-3H3,(H,32,33)/t20-,28?/m1/s1.

What are the key properties of 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 570.64 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 72695018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).