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

C21H24O7S3 — CID 166998634

IUPAC[6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
SMILESCOc1csc(-c2sc(-c3scc(OC)c3OC)c3c2OCC(C)(CO)CO3)c1OC
InChIInChI=1S/C21H24O7S3/c1-21(8-22)9-27-15-16(28-10-21)20(18-14(26-5)12(24-3)7-30-18)31-19(15)17-13(25-4)11(23-2)6-29-17/h6-7,22H,8-10H2,1-5H3
InChIKeyYRRNZHULDBFDCF-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.01
Rot. Bonds7

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

[6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol (PubChem CID 166998634) has the molecular formula C21H24O7S3 and a molecular weight of 484.62 g/mol. Its IUPAC name is [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol.

Molecular Properties

Compound Name[6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
PubChem CID166998634
Molecular FormulaC21H24O7S3
Molecular Weight484.62 g/mol
Exact Mass484.07
IUPAC Name[6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
SMILESCOc1csc(-c2sc(-c3scc(OC)c3OC)c3c2OCC(C)(CO)CO3)c1OC
InChIInChI=1S/C21H24O7S3/c1-21(8-22)9-27-15-16(28-10-21)20(18-14(26-5)12(24-3)7-30-18)31-19(15)17-13(25-4)11(23-2)6-29-17/h6-7,22H,8-10H2,1-5H3
InChIKeyYRRNZHULDBFDCF-UHFFFAOYSA-N
XLogP5.01
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The IUPAC name of [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol (CID 166998634) is [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol.
What is the SMILES notation for [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The canonical SMILES for [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol is COc1csc(-c2sc(-c3scc(OC)c3OC)c3c2OCC(C)(CO)CO3)c1OC.
What is the InChIKey of [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The InChIKey is YRRNZHULDBFDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7S3/c1-21(8-22)9-27-15-16(28-10-21)20(18-14(26-5)12(24-3)7-30-18)31-19(15)17-13(25-4)11(23-2)6-29-17/h6-7,22H,8-10H2,1-5H3.
What are the key properties of [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
[6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol has a molecular weight of 484.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol is sourced from PubChem (CID 166998634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).