ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate

C15H20O7 — CID 3010948

IUPACditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H20O7/c1-14(2,3)21-12(18)9-7-8(16)10(17)11(20-9)13(19)22-15(4,5)6/h7,17H,1-6H3
InChIKeyGWBNKOLQSWJPTB-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.26
Rot. Bonds2

About ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate

ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate (PubChem CID 3010948) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
PubChem CID3010948
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Nameditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H20O7/c1-14(2,3)21-12(18)9-7-8(16)10(17)11(20-9)13(19)22-15(4,5)6/h7,17H,1-6H3
InChIKeyGWBNKOLQSWJPTB-UHFFFAOYSA-N
XLogP2.26
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-4-sulfamoylfuran-2-carboxylate
CID 65382030
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65398469
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65379816
tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate
CID 121432586
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
tert-butyl 7-iodo-1-benzofuran-2-carboxylate
CID 135395995
5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate
CID 101142249
tert-butyl 4-oxopyran-3-carboxylate
CID 83484745
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 6-oxo-2-(trifluoromethyl)-1,3-oxazine-4-carboxylate
CID 134892147

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
The IUPAC name of ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate (CID 3010948) is ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate is CC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)OC(C)(C)C)o1.
What is the InChIKey of ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
The InChIKey is GWBNKOLQSWJPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-14(2,3)21-12(18)9-7-8(16)10(17)11(20-9)13(19)22-15(4,5)6/h7,17H,1-6H3.
What are the key properties of ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate has a molecular weight of 312.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate is sourced from PubChem (CID 3010948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).