[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

C48H80O8S2 — CID 166943012

IUPAC[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
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(-c3sc(C(C)(C)C)c4c3OCC(COC(=O)C(CC)CCCC)O4)sc(C(C)(C)C)c2OC1
InChIInChI=1S/C48H80O8S2/c1-13-19-22-33(16-4)25-50-29-48(30-51-26-34(17-5)23-20-14-2)31-54-37-39(55-32-48)43(46(7,8)9)57-41(37)42-38-40(44(58-42)47(10,11)12)56-36(27-52-38)28-53-45(49)35(18-6)24-21-15-3/h33-36H,13-32H2,1-12H3
InChIKeyVPOHNEMIPIBGSK-UHFFFAOYSA-N
MW849.29 g/mol
LogP13.19
Rot. Bonds24

About [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

[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 (PubChem CID 166943012) has the molecular formula C48H80O8S2 and a molecular weight of 849.29 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166943012
Molecular FormulaC48H80O8S2
Molecular Weight849.29 g/mol
Exact Mass848.53
IUPAC Name[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
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(-c3sc(C(C)(C)C)c4c3OCC(COC(=O)C(CC)CCCC)O4)sc(C(C)(C)C)c2OC1
InChIInChI=1S/C48H80O8S2/c1-13-19-22-33(16-4)25-50-29-48(30-51-26-34(17-5)23-20-14-2)31-54-37-39(55-32-48)43(46(7,8)9)57-41(37)42-38-40(44(58-42)47(10,11)12)56-36(27-52-38)28-53-45(49)35(18-6)24-21-15-3/h33-36H,13-32H2,1-12H3
InChIKeyVPOHNEMIPIBGSK-UHFFFAOYSA-N
XLogP13.19
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.29
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate
CID 145233708
sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
CID 158205489
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
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
6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 167634594
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
3-(chloromethyl)-3-(2-ethylhexoxymethyl)oxetane
CID 139998932
(2R)-2-[[(2R)-2-ethylhexoxy]methyl]oxirane
CID 36688279
1-(2-ethylhexoxy)-2-methylpropan-2-amine
CID 64535798
ethyl 2-amino-2-cyclopropyl-3-(2-ethylhexoxy)propanoate
CID 63919943
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(-c3sc(C(C)(C)C)c4c3OCC(COC(=O)C(CC)CCCC)O4)sc(C(C)(C)C)c2OC1.
What is the InChIKey of [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?
The InChIKey is VPOHNEMIPIBGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80O8S2/c1-13-19-22-33(16-4)25-50-29-48(30-51-26-34(17-5)23-20-14-2)31-54-37-39(55-32-48)43(46(7,8)9)57-41(37)42-38-40(44(58-42)47(10,11)12)56-36(27-52-38)28-53-45(49)35(18-6)24-21-15-3/h33-36H,13-32H2,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 849.29 g/mol, XLogP of 13.19, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166943012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).