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

C31H47ClO6S2 — CID 166505307

IUPAC6-(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
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2csc(-c3sc(Cl)c4c3OCCO4)c2OC1
InChIInChI=1S/C31H47ClO6S2/c1-5-9-11-22(7-3)15-33-18-31(19-34-16-23(8-4)12-10-6-2)20-37-24-17-39-28(25(24)38-21-31)29-26-27(30(32)40-29)36-14-13-35-26/h17,22-23H,5-16,18-21H2,1-4H3
InChIKeyNXAGGDGSOGZFEZ-UHFFFAOYSA-N
MW615.30 g/mol
LogP9.12
Rot. Bonds17

About 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

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 (PubChem CID 166505307) has the molecular formula C31H47ClO6S2 and a molecular weight of 615.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID166505307
Molecular FormulaC31H47ClO6S2
Molecular Weight615.30 g/mol
Exact Mass614.25
IUPAC Name6-(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
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2csc(-c3sc(Cl)c4c3OCCO4)c2OC1
InChIInChI=1S/C31H47ClO6S2/c1-5-9-11-22(7-3)15-33-18-31(19-34-16-23(8-4)12-10-6-2)20-37-24-17-39-28(25(24)38-21-31)29-26-27(30(32)40-29)36-14-13-35-26/h17,22-23H,5-16,18-21H2,1-4H3
InChIKeyNXAGGDGSOGZFEZ-UHFFFAOYSA-N
XLogP9.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.30
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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
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
6,8-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
3-(chloromethyl)-3-(2-ethylhexoxymethyl)oxetane
CID 139998932
[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
[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid
CID 59725412
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
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
1,4-bis[5-[3,3-bis(dodecoxymethyl)-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 102531579
7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260166
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COCC1(COCC(CC)CCCC)COc2csc(-c3sc(Cl)c4c3OCCO4)c2OC1.
What is the InChIKey of 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?
The InChIKey is NXAGGDGSOGZFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClO6S2/c1-5-9-11-22(7-3)15-33-18-31(19-34-16-23(8-4)12-10-6-2)20-37-24-17-39-28(25(24)38-21-31)29-26-27(30(32)40-29)36-14-13-35-26/h17,22-23H,5-16,18-21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 615.30 g/mol, XLogP of 9.12, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166505307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).