2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol

C17H28O3S — CID 11001471

IUPAC2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol
SMILESCC(C)(C)C(O)(c1scc2c1OCCCCO2)C(C)(C)C
InChIInChI=1S/C17H28O3S/c1-15(2,3)17(18,16(4,5)6)14-13-12(11-21-14)19-9-7-8-10-20-13/h11,18H,7-10H2,1-6H3
InChIKeyQPOQATQWIQUENG-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.58
Rot. Bonds1

About 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol

2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol (PubChem CID 11001471) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol
PubChem CID11001471
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol
SMILESCC(C)(C)C(O)(c1scc2c1OCCCCO2)C(C)(C)C
InChIInChI=1S/C17H28O3S/c1-15(2,3)17(18,16(4,5)6)14-13-12(11-21-14)19-9-7-8-10-20-13/h11,18H,7-10H2,1-6H3
InChIKeyQPOQATQWIQUENG-UHFFFAOYSA-N
XLogP4.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol with MolForge

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Related Compounds

5-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 134969073
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
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroacetic acid
CID 165490427
6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 96596041
5-[(E)-prop-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118281565
tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phosphane
CID 86053872
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
2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene
CID 101243610
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
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol
CID 117325345
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol?
The IUPAC name of 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol (CID 11001471) is 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol is CC(C)(C)C(O)(c1scc2c1OCCCCO2)C(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol?
The InChIKey is QPOQATQWIQUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-15(2,3)17(18,16(4,5)6)14-13-12(11-21-14)19-9-7-8-10-20-13/h11,18H,7-10H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol?
2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol has a molecular weight of 312.48 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol is sourced from PubChem (CID 11001471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).