3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid

C8H8O5 — CID 83668316

IUPAC3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid
SMILESO=C(O)c1occ2c1OCCCO2
InChIInChI=1S/C8H8O5/c9-8(10)7-6-5(4-13-7)11-2-1-3-12-6/h4H,1-3H2,(H,9,10)
InChIKeyVIQVKGRKMYQITB-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.14
Rot. Bonds1

About 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid

3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid (PubChem CID 83668316) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid
PubChem CID83668316
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid
SMILESO=C(O)c1occ2c1OCCCO2
InChIInChI=1S/C8H8O5/c9-8(10)7-6-5(4-13-7)11-2-1-3-12-6/h4H,1-3H2,(H,9,10)
InChIKeyVIQVKGRKMYQITB-UHFFFAOYSA-N
XLogP1.14
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydrofuro[3,4-b][1,4]dioxine-5-carboxylic acid
CID 124509971
3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate
CID 70352465
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 20544713
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250438
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250437
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid
CID 118477229
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117325928
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid?
The IUPAC name of 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid (CID 83668316) is 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid is O=C(O)c1occ2c1OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid?
The InChIKey is VIQVKGRKMYQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-8(10)7-6-5(4-13-7)11-2-1-3-12-6/h4H,1-3H2,(H,9,10).
What are the key properties of 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid?
3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-furo[3,4-b][1,4]dioxepine-6-carboxylic acid is sourced from PubChem (CID 83668316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).