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

C30H31FO8S — CID 71613094

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

2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71613094) has the molecular formula C30H31FO8S and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
• PubChem CID: 71613094
• Molecular Formula: C30H31FO8S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
• SMILES: Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
• InChI: InChI=1S/C30H31FO8S/c1-17-10-26(36-8-5-9-40(3,34)35)30(31)18(2)29(17)20-7-4-6-19(11-20)27-16-38-24-13-22-21(12-28(32)33)15-37-23(22)14-25(24)39-27/h4,6-7,10-11,13-14,21,27H,5,8-9,12,15-16H2,1-3H3,(H,32,33)/t21-,27-/m1/s1
• InChIKey: WVVQSZOLICVIIK-JIPXPUAJSA-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-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The IUPAC name of 2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71613094) is 2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1.

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

The InChIKey is WVVQSZOLICVIIK-JIPXPUAJSA-N. The full InChI is InChI=1S/C30H31FO8S/c1-17-10-26(36-8-5-9-40(3,34)35)30(31)18(2)29(17)20-7-4-6-19(11-20)27-16-38-24-13-22-21(12-28(32)33)15-37-23(22)14-25(24)39-27/h4,6-7,10-11,13-14,21,27H,5,8-9,12,15-16H2,1-3H3,(H,32,33)/t21-,27-/m1/s1.

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

2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-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-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71613094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).