6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C42H70O10S2 — CID 162701424

IUPAC6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(C)sc(-c3sc(C)c4c3OCC(COCCOC)(COCCOC)CO4)c2OC1
InChIInChI=1S/C42H70O10S2/c1-9-13-15-33(11-3)21-47-25-42(26-48-22-34(12-4)16-14-10-2)28-50-36-32(6)54-40(38(36)52-30-42)39-37-35(31(5)53-39)49-27-41(29-51-37,23-45-19-17-43-7)24-46-20-18-44-8/h33-34H,9-30H2,1-8H3
InChIKeyREDYNMWVUKDYHW-UHFFFAOYSA-N
MW799.15 g/mol
LogP9.40
Rot. Bonds27

About 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 162701424) has the molecular formula C42H70O10S2 and a molecular weight of 799.15 g/mol. Its IUPAC name is 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID162701424
Molecular FormulaC42H70O10S2
Molecular Weight799.15 g/mol
Exact Mass798.44
IUPAC Name6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(C)sc(-c3sc(C)c4c3OCC(COCCOC)(COCCOC)CO4)c2OC1
InChIInChI=1S/C42H70O10S2/c1-9-13-15-33(11-3)21-47-25-42(26-48-22-34(12-4)16-14-10-2)28-50-36-32(6)54-40(38(36)52-30-42)39-37-35(31(5)53-39)49-27-41(29-51-37,23-45-19-17-43-7)24-46-20-18-44-8/h33-34H,9-30H2,1-8H3
InChIKeyREDYNMWVUKDYHW-UHFFFAOYSA-N
XLogP9.40
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.15
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 162701424) is 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(C)sc(-c3sc(C)c4c3OCC(COCCOC)(COCCOC)CO4)c2OC1.
What is the InChIKey of 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is REDYNMWVUKDYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O10S2/c1-9-13-15-33(11-3)21-47-25-42(26-48-22-34(12-4)16-14-10-2)28-50-36-32(6)54-40(38(36)52-30-42)39-37-35(31(5)53-39)49-27-41(29-51-37,23-45-19-17-43-7)24-46-20-18-44-8/h33-34H,9-30H2,1-8H3.
What are the key properties of 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 799.15 g/mol, XLogP of 9.40, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3,3-bis(2-methoxyethoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 162701424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).