7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C26H32O2S4 — CID 138474644

IUPAC7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(C)c1cc2sc3cc(C(C)CCC(C)c4sc(C(C)C)c5c4OCCO5)sc3c2s1
InChIInChI=1S/C26H32O2S4/c1-13(2)17-11-19-25(30-17)26-20(29-19)12-18(31-26)15(5)7-8-16(6)24-22-21(27-9-10-28-22)23(32-24)14(3)4/h11-16H,7-10H2,1-6H3
InChIKeyLNMZETNIGLVDRE-UHFFFAOYSA-N
MW504.81 g/mol
LogP9.94
Rot. Bonds7

About 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 138474644) has the molecular formula C26H32O2S4 and a molecular weight of 504.81 g/mol. Its IUPAC name is 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID138474644
Molecular FormulaC26H32O2S4
Molecular Weight504.81 g/mol
Exact Mass504.13
IUPAC Name7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(C)c1cc2sc3cc(C(C)CCC(C)c4sc(C(C)C)c5c4OCCO5)sc3c2s1
InChIInChI=1S/C26H32O2S4/c1-13(2)17-11-19-25(30-17)26-20(29-19)12-18(31-26)15(5)7-8-16(6)24-22-21(27-9-10-28-22)23(32-24)14(3)4/h11-16H,7-10H2,1-6H3
InChIKeyLNMZETNIGLVDRE-UHFFFAOYSA-N
XLogP9.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-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 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 138474644) is 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CC(C)c1cc2sc3cc(C(C)CCC(C)c4sc(C(C)C)c5c4OCCO5)sc3c2s1.
What is the InChIKey of 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is LNMZETNIGLVDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2S4/c1-13(2)17-11-19-25(30-17)26-20(29-19)12-18(31-26)15(5)7-8-16(6)24-22-21(27-9-10-28-22)23(32-24)14(3)4/h11-16H,7-10H2,1-6H3.
What are the key properties of 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 504.81 g/mol, XLogP of 9.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-5-[5-(10-propan-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)hexan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 138474644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).