3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C27H37F11O4S — CID 158794557

IUPAC3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC(F)(F)F)COc2c(C)sc(C)c2OC1
InChIInChI=1S/C27H37F11O4S/c1-4-23(28,29)11-24(30,31)7-5-9-39-14-22(16-41-20-18(2)43-19(3)21(20)42-17-22)15-40-10-6-8-25(32,33)12-26(34,35)13-27(36,37)38/h4-17H2,1-3H3
InChIKeyISRYTINNZKOQDM-UHFFFAOYSA-N
MW666.63 g/mol
LogP9.40
Rot. Bonds18

About 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 158794557) has the molecular formula C27H37F11O4S and a molecular weight of 666.63 g/mol. Its IUPAC name is 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID158794557
Molecular FormulaC27H37F11O4S
Molecular Weight666.63 g/mol
Exact Mass666.22
IUPAC Name3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC(F)(F)F)COc2c(C)sc(C)c2OC1
InChIInChI=1S/C27H37F11O4S/c1-4-23(28,29)11-24(30,31)7-5-9-39-14-22(16-41-20-18(2)43-19(3)21(20)42-17-22)15-40-10-6-8-25(32,33)12-26(34,35)13-27(36,37)38/h4-17H2,1-3H3
InChIKeyISRYTINNZKOQDM-UHFFFAOYSA-N
XLogP9.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

3,3-Dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 123892429
3,3-Difluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 130182524
2,5-Dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
CID 145344251
3,3-Difluoro-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 145767323
6,8-Dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 157274997
6,8-Diethynyl-3,3-dioctyl-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 101953024
Diethyl 3,3-bis(ethoxymethyl)-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 134814573
2,5-Di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene
CID 159797613
3,3,6,8-Tetramethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20726170
6,8-Dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20789372
[3-(Heptanoyloxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl heptanoate
CID 57857289
2-[[3-[(1,3-Dihydroxy-2-methylpropan-2-yl)oxymethyl]-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methoxy]-2-methylpropane-1,3-diol
CID 57857290

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 158794557) is 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC(F)(F)F)COc2c(C)sc(C)c2OC1.
What is the InChIKey of 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is ISRYTINNZKOQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F11O4S/c1-4-23(28,29)11-24(30,31)7-5-9-39-14-22(16-41-20-18(2)43-19(3)21(20)42-17-22)15-40-10-6-8-25(32,33)12-26(34,35)13-27(36,37)38/h4-17H2,1-3H3.
What are the key properties of 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 666.63 g/mol, XLogP of 9.40, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,6,6,8,8,8-heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 158794557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).