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

C18H15ClO5 — CID 71613516

IUPAC2-[(3R,8S)-3-(3-chlorophenyl)-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(Cl)c1)O3
InChIInChI=1S/C18H15ClO5/c19-12-3-1-2-10(4-12)17-9-23-15-6-13-11(5-18(20)21)8-22-14(13)7-16(15)24-17/h1-4,6-7,11,17H,5,8-9H2,(H,20,21)/t11-,17+/m1/s1
InChIKeyWRKHABMMUINCRA-DIFFPNOSSA-N
MW346.77 g/mol
LogP3.80
Rot. Bonds3

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

2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71613516) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71613516
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name2-[(3R,8S)-3-(3-chlorophenyl)-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(Cl)c1)O3
InChIInChI=1S/C18H15ClO5/c19-12-3-1-2-10(4-12)17-9-23-15-6-13-11(5-18(20)21)8-22-14(13)7-16(15)24-17/h1-4,6-7,11,17H,5,8-9H2,(H,20,21)/t11-,17+/m1/s1
InChIKeyWRKHABMMUINCRA-DIFFPNOSSA-N
XLogP3.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The IUPAC name of 2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71613516) is 2-[(3R,8S)-3-(3-chlorophenyl)-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-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The canonical SMILES for 2-[(3R,8S)-3-(3-chlorophenyl)-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(Cl)c1)O3.
What is the InChIKey of 2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is WRKHABMMUINCRA-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H15ClO5/c19-12-3-1-2-10(4-12)17-9-23-15-6-13-11(5-18(20)21)8-22-14(13)7-16(15)24-17/h1-4,6-7,11,17H,5,8-9H2,(H,20,21)/t11-,17+/m1/s1.
What are the key properties of 2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 346.77 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8S)-3-(3-chlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71613516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).