2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C13H18O6 — CID 134561010

IUPAC2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)OCC(O)CO)C(=O)C2=O
InChIInChI=1S/C13H18O6/c1-12(2)8-3-4-13(12,10(17)9(8)16)11(18)19-6-7(15)5-14/h7-8,14-15H,3-6H2,1-2H3
InChIKeyMZQHHSPPRFFGMP-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.54
Rot. Bonds4

About 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 134561010) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID134561010
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)OCC(O)CO)C(=O)C2=O
InChIInChI=1S/C13H18O6/c1-12(2)8-3-4-13(12,10(17)9(8)16)11(18)19-6-7(15)5-14/h7-8,14-15H,3-6H2,1-2H3
InChIKeyMZQHHSPPRFFGMP-UHFFFAOYSA-N
XLogP-0.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 134561010) is 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)C2CCC1(C(=O)OCC(O)CO)C(=O)C2=O.
What is the InChIKey of 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MZQHHSPPRFFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-12(2)8-3-4-13(12,10(17)9(8)16)11(18)19-6-7(15)5-14/h7-8,14-15H,3-6H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 270.28 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 134561010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).