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

C18H14Cl2O5 — CID 71613519

IUPAC2-[(3S,8S)-3-(3,4-dichlorophenyl)-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](c1ccc(Cl)c(Cl)c1)O3
InChIInChI=1S/C18H14Cl2O5/c19-12-2-1-9(3-13(12)20)17-8-24-15-5-11-10(4-18(21)22)7-23-14(11)6-16(15)25-17/h1-3,5-6,10,17H,4,7-8H2,(H,21,22)/t10-,17-/m1/s1
InChIKeyMSIHAESWQHANGO-BMLIUANNSA-N
MW381.21 g/mol
LogP4.46
Rot. Bonds3

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

2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71613519) has the molecular formula C18H14Cl2O5 and a molecular weight of 381.21 g/mol. Its IUPAC name is 2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71613519
Molecular FormulaC18H14Cl2O5
Molecular Weight381.21 g/mol
Exact Mass380.02
IUPAC Name2-[(3S,8S)-3-(3,4-dichlorophenyl)-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](c1ccc(Cl)c(Cl)c1)O3
InChIInChI=1S/C18H14Cl2O5/c19-12-2-1-9(3-13(12)20)17-8-24-15-5-11-10(4-18(21)22)7-23-14(11)6-16(15)25-17/h1-3,5-6,10,17H,4,7-8H2,(H,21,22)/t10-,17-/m1/s1
InChIKeyMSIHAESWQHANGO-BMLIUANNSA-N
XLogP4.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 54.46
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-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The IUPAC name of 2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71613519) is 2-[(3S,8S)-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The canonical SMILES for 2-[(3S,8S)-3-(3,4-dichlorophenyl)-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](c1ccc(Cl)c(Cl)c1)O3.
What is the InChIKey of 2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is MSIHAESWQHANGO-BMLIUANNSA-N. The full InChI is InChI=1S/C18H14Cl2O5/c19-12-2-1-9(3-13(12)20)17-8-24-15-5-11-10(4-18(21)22)7-23-14(11)6-16(15)25-17/h1-3,5-6,10,17H,4,7-8H2,(H,21,22)/t10-,17-/m1/s1.
What are the key properties of 2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(3S,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 381.21 g/mol, XLogP of 4.46, 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-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71613519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).