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

C30H38O6S3 — CID 11813969

IUPAC5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(-c2sc(-c3sc(CCCCCC)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C30H38O6S3/c1-3-5-7-9-11-19-21-23(33-15-13-31-21)27(37-19)29-25-26(36-18-17-35-25)30(39-29)28-24-22(32-14-16-34-24)20(38-28)12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyIAEDDVDXAXWLJW-UHFFFAOYSA-N
MW590.83 g/mol
LogP8.76
Rot. Bonds12

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

5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 11813969) has the molecular formula C30H38O6S3 and a molecular weight of 590.83 g/mol. Its IUPAC name is 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID11813969
Molecular FormulaC30H38O6S3
Molecular Weight590.83 g/mol
Exact Mass590.18
IUPAC Name5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(-c2sc(-c3sc(CCCCCC)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C30H38O6S3/c1-3-5-7-9-11-19-21-23(33-15-13-31-21)27(37-19)29-25-26(36-18-17-35-25)30(39-29)28-24-22(32-14-16-34-24)20(38-28)12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyIAEDDVDXAXWLJW-UHFFFAOYSA-N
XLogP8.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 11813969) is 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCc1sc(-c2sc(-c3sc(CCCCCC)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2.
What is the InChIKey of 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is IAEDDVDXAXWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6S3/c1-3-5-7-9-11-19-21-23(33-15-13-31-21)27(37-19)29-25-26(36-18-17-35-25)30(39-29)28-24-22(32-14-16-34-24)20(38-28)12-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 590.83 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 11813969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).