[1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate

C12H18O11 — CID 504289

IUPAC[1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate
SMILESCC1(C)OCC(COC(=O)O)(CC(COC(=O)O)OC(=O)O)O1
InChIInChI=1S/C12H18O11/c1-11(2)21-6-12(23-11,5-20-9(15)16)3-7(22-10(17)18)4-19-8(13)14/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeySVVFGEHAFUXBGP-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.35
Rot. Bonds7

About [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate

[1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate (PubChem CID 504289) has the molecular formula C12H18O11 and a molecular weight of 338.27 g/mol. Its IUPAC name is [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate
PubChem CID504289
Molecular FormulaC12H18O11
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name[1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate
SMILESCC1(C)OCC(COC(=O)O)(CC(COC(=O)O)OC(=O)O)O1
InChIInChI=1S/C12H18O11/c1-11(2)21-6-12(23-11,5-20-9(15)16)3-7(22-10(17)18)4-19-8(13)14/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeySVVFGEHAFUXBGP-UHFFFAOYSA-N
XLogP1.35
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate?
The IUPAC name of [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate (CID 504289) is [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate?
The canonical SMILES for [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate is CC1(C)OCC(COC(=O)O)(CC(COC(=O)O)OC(=O)O)O1.
What is the InChIKey of [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate?
The InChIKey is SVVFGEHAFUXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O11/c1-11(2)21-6-12(23-11,5-20-9(15)16)3-7(22-10(17)18)4-19-8(13)14/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate?
[1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate has a molecular weight of 338.27 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] hydrogen carbonate is sourced from PubChem (CID 504289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).