(5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate

C8H10O8 — CID 67911907

IUPAC(5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESC=CC1OCC(OC(=O)O)(OC(=O)O)CO1
InChIInChI=1S/C8H10O8/c1-2-5-13-3-8(4-14-5,15-6(9)10)16-7(11)12/h2,5H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyGSSSYBSXBLMXIS-UHFFFAOYSA-N
MW234.16 g/mol
LogP0.63
Rot. Bonds3

About (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate

(5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate (PubChem CID 67911907) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate
PubChem CID67911907
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Name(5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESC=CC1OCC(OC(=O)O)(OC(=O)O)CO1
InChIInChI=1S/C8H10O8/c1-2-5-13-3-8(4-14-5,15-6(9)10)16-7(11)12/h2,5H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyGSSSYBSXBLMXIS-UHFFFAOYSA-N
XLogP0.63
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-Carboxyoxy-1-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 88087248

Frequently Asked Questions

What is the IUPAC name of (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate?
The IUPAC name of (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate (CID 67911907) is (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate.
What is the SMILES notation for (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate?
The canonical SMILES for (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate is C=CC1OCC(OC(=O)O)(OC(=O)O)CO1.
What is the InChIKey of (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate?
The InChIKey is GSSSYBSXBLMXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O8/c1-2-5-13-3-8(4-14-5,15-6(9)10)16-7(11)12/h2,5H,1,3-4H2,(H,9,10)(H,11,12).
What are the key properties of (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate?
(5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate has a molecular weight of 234.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxyoxy-2-ethenyl-1,3-dioxan-5-yl) hydrogen carbonate is sourced from PubChem (CID 67911907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).