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

C21H20O5 — CID 71612685

IUPAC2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(C2CC2)c1)O3
InChIInChI=1S/C21H20O5/c22-21(23)7-15-10-24-17-9-19-18(8-16(15)17)25-11-20(26-19)14-3-1-2-13(6-14)12-4-5-12/h1-3,6,8-9,12,15,20H,4-5,7,10-11H2,(H,22,23)/t15-,20?/m1/s1
InChIKeyMURYVBCFTSNION-IWPPFLRJSA-N
MW352.39 g/mol
LogP4.03
Rot. Bonds4

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

2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71612685) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71612685
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(C2CC2)c1)O3
InChIInChI=1S/C21H20O5/c22-21(23)7-15-10-24-17-9-19-18(8-16(15)17)25-11-20(26-19)14-3-1-2-13(6-14)12-4-5-12/h1-3,6,8-9,12,15,20H,4-5,7,10-11H2,(H,22,23)/t15-,20?/m1/s1
InChIKeyMURYVBCFTSNION-IWPPFLRJSA-N
XLogP4.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid with MolForge

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Related Compounds

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CID 6758
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Palomid 529
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Dihydrorotenone
CID 243725
2,3,9-Trimethoxypterocarpan
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Methylnissolin
CID 5319733
5'beta-Rotenone
CID 5102
Dehydrorotenone
CID 99190
(3R)-Sophorol
CID 23724668
(3aR,12cS)-3a,12c-Dihydro-8-hydroxy-6,10,11-trimethoxy-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one
CID 5284386
CID 303992
CID 303992

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid?
The IUPAC name of 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid (CID 71612685) is 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid.
What is the SMILES notation for 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid?
The canonical SMILES for 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid is O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(C2CC2)c1)O3.
What is the InChIKey of 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is MURYVBCFTSNION-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H20O5/c22-21(23)7-15-10-24-17-9-19-18(8-16(15)17)25-11-20(26-19)14-3-1-2-13(6-14)12-4-5-12/h1-3,6,8-9,12,15,20H,4-5,7,10-11H2,(H,22,23)/t15-,20?/m1/s1.
What are the key properties of 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71612685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).