3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C26H38O6S2 — CID 102186116

IUPAC3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCOCC1(C)COc2csc(-c3scc4c3OCC(C)(COCCCC)CO4)c2OC1
InChIInChI=1S/C26H38O6S2/c1-5-7-9-27-13-25(3)15-29-19-11-33-23(21(19)31-17-25)24-22-20(12-34-24)30-16-26(4,18-32-22)14-28-10-8-6-2/h11-12H,5-10,13-18H2,1-4H3
InChIKeyYFYCOJQVXLPDHY-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.66
Rot. Bonds11

About 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 102186116) has the molecular formula C26H38O6S2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID102186116
Molecular FormulaC26H38O6S2
Molecular Weight510.72 g/mol
Exact Mass510.21
IUPAC Name3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCOCC1(C)COc2csc(-c3scc4c3OCC(C)(COCCCC)CO4)c2OC1
InChIInChI=1S/C26H38O6S2/c1-5-7-9-27-13-25(3)15-29-19-11-33-23(21(19)31-17-25)24-22-20(12-34-24)30-16-26(4,18-32-22)14-28-10-8-6-2/h11-12H,5-10,13-18H2,1-4H3
InChIKeyYFYCOJQVXLPDHY-UHFFFAOYSA-N
XLogP6.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-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 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 102186116) is 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCOCC1(C)COc2csc(-c3scc4c3OCC(C)(COCCCC)CO4)c2OC1.
What is the InChIKey of 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is YFYCOJQVXLPDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6S2/c1-5-7-9-27-13-25(3)15-29-19-11-33-23(21(19)31-17-25)24-22-20(12-34-24)30-16-26(4,18-32-22)14-28-10-8-6-2/h11-12H,5-10,13-18H2,1-4H3.
What are the key properties of 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 510.72 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-6-[3-(butoxymethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 102186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).