[3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol

C20H26O6S2 — CID 176877393

IUPAC[3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
SMILESCc1sc(-c2sc(C)c3c2OCC(CO)(CO)CO3)c2c1OCC(C)(C)CO2
InChIInChI=1S/C20H26O6S2/c1-11-13-15(24-8-19(3,4)7-23-13)17(27-11)18-16-14(12(2)28-18)25-9-20(5-21,6-22)10-26-16/h21-22H,5-10H2,1-4H3
InChIKeyFOECJQPVPFEYAC-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.63
Rot. Bonds3

About [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol

[3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol (PubChem CID 176877393) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
PubChem CID176877393
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Name[3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
SMILESCc1sc(-c2sc(C)c3c2OCC(CO)(CO)CO3)c2c1OCC(C)(C)CO2
InChIInChI=1S/C20H26O6S2/c1-11-13-15(24-8-19(3,4)7-23-13)17(27-11)18-16-14(12(2)28-18)25-9-20(5-21,6-22)10-26-16/h21-22H,5-10H2,1-4H3
InChIKeyFOECJQPVPFEYAC-UHFFFAOYSA-N
XLogP3.63
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol (CID 176877393) is [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol is Cc1sc(-c2sc(C)c3c2OCC(CO)(CO)CO3)c2c1OCC(C)(C)CO2.
What is the InChIKey of [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The InChIKey is FOECJQPVPFEYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-11-13-15(24-8-19(3,4)7-23-13)17(27-11)18-16-14(12(2)28-18)25-9-20(5-21,6-22)10-26-16/h21-22H,5-10H2,1-4H3.
What are the key properties of [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
[3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol has a molecular weight of 426.56 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-8-methyl-6-(3,3,8-trimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol is sourced from PubChem (CID 176877393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).