6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C21H20O6S3 — CID 171060555

IUPAC6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(C)COc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2OC1
InChIInChI=1S/C21H20O6S3/c1-21(2)9-26-15-16(27-10-21)20(18-14-12(8-29-18)23-4-6-25-14)30-19(15)17-13-11(7-28-17)22-3-5-24-13/h7-8H,3-6,9-10H2,1-2H3
InChIKeyLIGZPQKUEURJPP-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.54
Rot. Bonds2

About 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 171060555) has the molecular formula C21H20O6S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID171060555
Molecular FormulaC21H20O6S3
Molecular Weight464.59 g/mol
Exact Mass464.04
IUPAC Name6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(C)COc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2OC1
InChIInChI=1S/C21H20O6S3/c1-21(2)9-26-15-16(27-10-21)20(18-14-12(8-29-18)23-4-6-25-14)30-19(15)17-13-11(7-28-17)22-3-5-24-13/h7-8H,3-6,9-10H2,1-2H3
InChIKeyLIGZPQKUEURJPP-UHFFFAOYSA-N
XLogP5.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

[6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate
CID 164725139
5-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7-(7-ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 129214313
bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium
CID 142292526
4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]aniline
CID 67470058
7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-5-[5-[5-[5-[5-(2-methylbutan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 129214308
7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-5-propan-2-ylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 147519853
5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-d]pyridazine-1,4-dione
CID 101480670
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
5-[5-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pentyl-triethoxysilane
CID 102520742
5-[2,5-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-hexylthiophen-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101124360
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101073016
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 171060555) is 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CC1(C)COc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2OC1.
What is the InChIKey of 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is LIGZPQKUEURJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S3/c1-21(2)9-26-15-16(27-10-21)20(18-14-12(8-29-18)23-4-6-25-14)30-19(15)17-13-11(7-28-17)22-3-5-24-13/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 464.59 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 171060555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).