5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione

C7H10O6 — CID 89373829

IUPAC5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
SMILESCCC1(O)C(=O)OCOC(=O)C1O
InChIInChI=1S/C7H10O6/c1-2-7(11)4(8)5(9)12-3-13-6(7)10/h4,8,11H,2-3H2,1H3
InChIKeyJEIGZZIPIMQMDW-UHFFFAOYSA-N
MW190.15 g/mol
LogP-1.45
Rot. Bonds1

About 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione

5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione (PubChem CID 89373829) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione.

Molecular Properties

Compound Name5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
PubChem CID89373829
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
SMILESCCC1(O)C(=O)OCOC(=O)C1O
InChIInChI=1S/C7H10O6/c1-2-7(11)4(8)5(9)12-3-13-6(7)10/h4,8,11H,2-3H2,1H3
InChIKeyJEIGZZIPIMQMDW-UHFFFAOYSA-N
XLogP-1.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione?
The IUPAC name of 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione (CID 89373829) is 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione.
What is the SMILES notation for 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione?
The canonical SMILES for 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione is CCC1(O)C(=O)OCOC(=O)C1O.
What is the InChIKey of 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione?
The InChIKey is JEIGZZIPIMQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-2-7(11)4(8)5(9)12-3-13-6(7)10/h4,8,11H,2-3H2,1H3.
What are the key properties of 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione?
5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione has a molecular weight of 190.15 g/mol, XLogP of -1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione is sourced from PubChem (CID 89373829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).