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

C26H24O5 — CID 71613312

IUPAC2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIInChI=1S/C26H24O5/c1-15-5-3-6-16(2)26(15)18-8-4-7-17(9-18)24-14-30-22-11-20-19(10-25(27)28)13-29-21(20)12-23(22)31-24/h3-9,11-12,19,24H,10,13-14H2,1-2H3,(H,27,28)/t19-,24-/m1/s1
InChIKeyUWFRHONNJJPBLG-NTKDMRAZSA-N
MW416.47 g/mol
LogP5.43
Rot. Bonds4

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

2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71613312) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71613312
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIInChI=1S/C26H24O5/c1-15-5-3-6-16(2)26(15)18-8-4-7-17(9-18)24-14-30-22-11-20-19(10-25(27)28)13-29-21(20)12-23(22)31-24/h3-9,11-12,19,24H,10,13-14H2,1-2H3,(H,27,28)/t19-,24-/m1/s1
InChIKeyUWFRHONNJJPBLG-NTKDMRAZSA-N
XLogP5.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71613312) is 2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is Cc1cccc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1.
What is the InChIKey of 2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is UWFRHONNJJPBLG-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H24O5/c1-15-5-3-6-16(2)26(15)18-8-4-7-17(9-18)24-14-30-22-11-20-19(10-25(27)28)13-29-21(20)12-23(22)31-24/h3-9,11-12,19,24H,10,13-14H2,1-2H3,(H,27,28)/t19-,24-/m1/s1.
What are the key properties of 2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71613312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).