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

C9H14O8 — CID 23199359

IUPAC(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESCC(C)C1OCC(OC(=O)O)(OC(=O)O)CO1
InChIInChI=1S/C9H14O8/c1-5(2)6-14-3-9(4-15-6,16-7(10)11)17-8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyHWKWHTHZRXSVTG-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.10
Rot. Bonds3

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

(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate (PubChem CID 23199359) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate
PubChem CID23199359
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESCC(C)C1OCC(OC(=O)O)(OC(=O)O)CO1
InChIInChI=1S/C9H14O8/c1-5(2)6-14-3-9(4-15-6,16-7(10)11)17-8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyHWKWHTHZRXSVTG-UHFFFAOYSA-N
XLogP1.10
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-Ethoxycarbonyloxy-2-propan-2-yl-1,3-dioxan-5-yl) ethyl carbonate
CID 17775689
(2,2,5-Trimethyl-1,3-dioxan-5-yl) hydrogen carbonate
CID 17883632
(5-Ethyl-2-propyl-1,3-dioxan-5-yl) hydrogen carbonate
CID 67894107
(5-Carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate
CID 67903554
[2-(2-Methoxyethyl)-5-methyl-1,3-dioxan-5-yl] methyl carbonate
CID 68521264
[2-(2-Methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate
CID 68522269
(2,2-Dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate
CID 155211639
[(2S)-1,4-dioxan-2-yl]methyl 1-hydroxyethyl carbonate
CID 172217209

Frequently Asked Questions

What is the IUPAC name of (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate?
The IUPAC name of (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate (CID 23199359) is (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate.
What is the SMILES notation for (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate?
The canonical SMILES for (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate is CC(C)C1OCC(OC(=O)O)(OC(=O)O)CO1.
What is the InChIKey of (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate?
The InChIKey is HWKWHTHZRXSVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8/c1-5(2)6-14-3-9(4-15-6,16-7(10)11)17-8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate?
(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate has a molecular weight of 250.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate is sourced from PubChem (CID 23199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).