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

C19H15F3O5 — CID 71613521

IUPAC2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(C(F)(F)F)c1)O3
InChIInChI=1S/C19H15F3O5/c20-19(21,22)12-3-1-2-10(4-12)17-9-26-15-6-13-11(5-18(23)24)8-25-14(13)7-16(15)27-17/h1-4,6-7,11,17H,5,8-9H2,(H,23,24)/t11-,17-/m1/s1
InChIKeyHOQSHGDIZLASFK-PIGZYNQJSA-N
MW380.32 g/mol
LogP4.17
Rot. Bonds3

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

2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71613521) has the molecular formula C19H15F3O5 and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71613521
Molecular FormulaC19H15F3O5
Molecular Weight380.32 g/mol
Exact Mass380.09
IUPAC Name2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(C(F)(F)F)c1)O3
InChIInChI=1S/C19H15F3O5/c20-19(21,22)12-3-1-2-10(4-12)17-9-26-15-6-13-11(5-18(23)24)8-25-14(13)7-16(15)27-17/h1-4,6-7,11,17H,5,8-9H2,(H,23,24)/t11-,17-/m1/s1
InChIKeyHOQSHGDIZLASFK-PIGZYNQJSA-N
XLogP4.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71612897
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
4-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-one
CID 102125689
2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141319456
2-[(3R)-5,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 99984769
2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448
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
3-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124704543
N-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 129487565
2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 114671510

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8S)-3-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71613521) is 2-[(3S,8S)-3-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(C(F)(F)F)c1)O3.
What is the InChIKey of 2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is HOQSHGDIZLASFK-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H15F3O5/c20-19(21,22)12-3-1-2-10(4-12)17-9-26-15-6-13-11(5-18(23)24)8-25-14(13)7-16(15)27-17/h1-4,6-7,11,17H,5,8-9H2,(H,23,24)/t11-,17-/m1/s1.
What are the key properties of 2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 380.32 g/mol, XLogP of 4.17, 3 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-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71613521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).