5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C26H30O6S3 — CID 70848995

IUPAC5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCC(C)(c1scc2c1OCCO2)c1sc(C(C)(CC)c2scc3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C26H30O6S3/c1-5-25(3,21-17-15(13-33-21)27-7-9-29-17)23-19-20(32-12-11-31-19)24(35-23)26(4,6-2)22-18-16(14-34-22)28-8-10-30-18/h13-14H,5-12H2,1-4H3
InChIKeyCAGIDAPSMMEMSI-UHFFFAOYSA-N
MW534.72 g/mol
LogP6.62
Rot. Bonds6

About 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 70848995) has the molecular formula C26H30O6S3 and a molecular weight of 534.72 g/mol. Its IUPAC name is 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID70848995
Molecular FormulaC26H30O6S3
Molecular Weight534.72 g/mol
Exact Mass534.12
IUPAC Name5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCC(C)(c1scc2c1OCCO2)c1sc(C(C)(CC)c2scc3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C26H30O6S3/c1-5-25(3,21-17-15(13-33-21)27-7-9-29-17)23-19-20(32-12-11-31-19)24(35-23)26(4,6-2)22-18-16(14-34-22)28-8-10-30-18/h13-14H,5-12H2,1-4H3
InChIKeyCAGIDAPSMMEMSI-UHFFFAOYSA-N
XLogP6.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 70848995) is 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCC(C)(c1scc2c1OCCO2)c1sc(C(C)(CC)c2scc3c2OCCO3)c2c1OCCO2.
What is the InChIKey of 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is CAGIDAPSMMEMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6S3/c1-5-25(3,21-17-15(13-33-21)27-7-9-29-17)23-19-20(32-12-11-31-19)24(35-23)26(4,6-2)22-18-16(14-34-22)28-8-10-30-18/h13-14H,5-12H2,1-4H3.
What are the key properties of 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 534.72 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)butan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 70848995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).