3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C49H84O6S2 — CID 171579208

IUPAC3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCC(CCCCCC)COCC1(COCC(CCCCCC)CCCCCCCC)COc2c(C)sc(-c3sc(C)c4c3OCCO4)c2OC1
InChIInChI=1S/C49H84O6S2/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)33-50-35-49(36-51-34-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2)37-54-44-40(6)57-48(46(44)55-38-49)47-45-43(39(5)56-47)52-31-32-53-45/h41-42H,7-38H2,1-6H3
InChIKeyJHBCGXMJWOJBJQ-UHFFFAOYSA-N
MW833.34 g/mol
LogP15.33
Rot. Bonds33

About 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 171579208) has the molecular formula C49H84O6S2 and a molecular weight of 833.34 g/mol. Its IUPAC name is 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID171579208
Molecular FormulaC49H84O6S2
Molecular Weight833.34 g/mol
Exact Mass832.57
IUPAC Name3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCC(CCCCCC)COCC1(COCC(CCCCCC)CCCCCCCC)COc2c(C)sc(-c3sc(C)c4c3OCCO4)c2OC1
InChIInChI=1S/C49H84O6S2/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)33-50-35-49(36-51-34-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2)37-54-44-40(6)57-48(46(44)55-38-49)47-45-43(39(5)56-47)52-31-32-53-45/h41-42H,7-38H2,1-6H3
InChIKeyJHBCGXMJWOJBJQ-UHFFFAOYSA-N
XLogP15.33
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.34
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
CID 163498822
6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-7-(2-octyldodecyl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 129265202
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
[5-tert-butyl-7-[6-tert-butyl-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methyl 2-ethylhexanoate
CID 166943012
5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 70808035
oxirane;4-(2-propylheptoxymethyl)nonane
CID 157371001
7-(nonoxymethyl)pentadecane
CID 86224814
6-(heptoxymethyl)tridecane
CID 87840359
10-(butoxymethyl)henicosane
CID 87840055
9-(tetradecoxymethyl)nonadecane
CID 142746550
4-(2-propylheptoxymethyl)nonane
CID 56652319

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 171579208) is 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCCCCCC(CCCCCC)COCC1(COCC(CCCCCC)CCCCCCCC)COc2c(C)sc(-c3sc(C)c4c3OCCO4)c2OC1.
What is the InChIKey of 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is JHBCGXMJWOJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84O6S2/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)33-50-35-49(36-51-34-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2)37-54-44-40(6)57-48(46(44)55-38-49)47-45-43(39(5)56-47)52-31-32-53-45/h41-42H,7-38H2,1-6H3.
What are the key properties of 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 833.34 g/mol, XLogP of 15.33, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 171579208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).