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

C28H27ClO8S — CID 71613095

IUPAC2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESCS(=O)(=O)CCCOc1ccc(-c2cccc([C@@H]3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H27ClO8S/c1-38(32,33)9-3-8-34-20-6-7-21(23(29)12-20)17-4-2-5-18(10-17)27-16-36-25-13-22-19(11-28(30)31)15-35-24(22)14-26(25)37-27/h2,4-7,10,12-14,19,27H,3,8-9,11,15-16H2,1H3,(H,30,31)/t19-,27+/m1/s1
InChIKeyXWTMRQLTATXZCG-WINIVTDRSA-N
MW559.04 g/mol
LogP5.28
Rot. Bonds9

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

2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71613095) has the molecular formula C28H27ClO8S and a molecular weight of 559.04 g/mol. Its IUPAC name is 2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71613095
Molecular FormulaC28H27ClO8S
Molecular Weight559.04 g/mol
Exact Mass558.11
IUPAC Name2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESCS(=O)(=O)CCCOc1ccc(-c2cccc([C@@H]3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H27ClO8S/c1-38(32,33)9-3-8-34-20-6-7-21(23(29)12-20)17-4-2-5-18(10-17)27-16-36-25-13-22-19(11-28(30)31)15-35-24(22)14-26(25)37-27/h2,4-7,10,12-14,19,27H,3,8-9,11,15-16H2,1H3,(H,30,31)/t19-,27+/m1/s1
InChIKeyXWTMRQLTATXZCG-WINIVTDRSA-N
XLogP5.28
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3R,8S)-3-[3-[2-chloro-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-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71613095) is 2-[(3R,8S)-3-[3-[2-chloro-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-[(3R,8S)-3-[3-[2-chloro-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-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is CS(=O)(=O)CCCOc1ccc(-c2cccc([C@@H]3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1.
What is the InChIKey of 2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is XWTMRQLTATXZCG-WINIVTDRSA-N. The full InChI is InChI=1S/C28H27ClO8S/c1-38(32,33)9-3-8-34-20-6-7-21(23(29)12-20)17-4-2-5-18(10-17)27-16-36-25-13-22-19(11-28(30)31)15-35-24(22)14-26(25)37-27/h2,4-7,10,12-14,19,27H,3,8-9,11,15-16H2,1H3,(H,30,31)/t19-,27+/m1/s1.
What are the key properties of 2-[(3R,8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(3R,8S)-3-[3-[2-chloro-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 559.04 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8S)-3-[3-[2-chloro-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 71613095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).