5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate

C15H20O8 — CID 162787811

IUPAC5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(C(=O)OC(C)C)C(=O)O1
InChIInChI=1S/C15H20O8/c1-7(2)22-12(17)9-13(18)23-10(14(19)21-6)8(11(16)20-5)15(9,3)4/h7,9H,1-6H3
InChIKeyGIQNBSBOYKCGPC-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.74
Rot. Bonds4

About 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate

5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (PubChem CID 162787811) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Name5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
PubChem CID162787811
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(C(=O)OC(C)C)C(=O)O1
InChIInChI=1S/C15H20O8/c1-7(2)22-12(17)9-13(18)23-10(14(19)21-6)8(11(16)20-5)15(9,3)4/h7,9H,1-6H3
InChIKeyGIQNBSBOYKCGPC-UHFFFAOYSA-N
XLogP0.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Trimethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787727
Trimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787758
Trimethyl 4-ethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787759
Trimethyl 2-oxo-4-propyl-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787792
3-Ethyl 5,6-dimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787794
Trimethyl 4-ethyl-4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787795
Trimethyl 4,4-diethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787812
Triethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787814

Frequently Asked Questions

What is the IUPAC name of 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The IUPAC name of 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (CID 162787811) is 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.
What is the SMILES notation for 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The canonical SMILES for 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is COC(=O)C1=C(C(=O)OC)C(C)(C)C(C(=O)OC(C)C)C(=O)O1.
What is the InChIKey of 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The InChIKey is GIQNBSBOYKCGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-7(2)22-12(17)9-13(18)23-10(14(19)21-6)8(11(16)20-5)15(9,3)4/h7,9H,1-6H3.
What are the key properties of 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O,6-O-dimethyl 3-O-propan-2-yl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is sourced from PubChem (CID 162787811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).