5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate

C17H28O6 — CID 135078594

IUPAC5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
SMILESCCC[C@H]1C(O)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H28O6/c1-7-9-11-13(15(19)21-8-2)12(10(3)22-14(11)18)16(20)23-17(4,5)6/h11,13-14,18H,7-9H2,1-6H3/t11-,13-,14?/m1/s1
InChIKeyHEUGEFNWGRVGDD-AYBZEELNSA-N
MW328.41 g/mol
LogP2.55
Rot. Bonds5

About 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate

5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate (PubChem CID 135078594) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
PubChem CID135078594
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
SMILESCCC[C@H]1C(O)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H28O6/c1-7-9-11-13(15(19)21-8-2)12(10(3)22-14(11)18)16(20)23-17(4,5)6/h11,13-14,18H,7-9H2,1-6H3/t11-,13-,14?/m1/s1
InChIKeyHEUGEFNWGRVGDD-AYBZEELNSA-N
XLogP2.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate with MolForge

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Related Compounds

ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269523
5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
CID 102596029
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 135078596
ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 15059847
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 24938715

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate (CID 135078594) is 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate is CCC[C@H]1C(O)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC.
What is the InChIKey of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
The InChIKey is HEUGEFNWGRVGDD-AYBZEELNSA-N. The full InChI is InChI=1S/C17H28O6/c1-7-9-11-13(15(19)21-8-2)12(10(3)22-14(11)18)16(20)23-17(4,5)6/h11,13-14,18H,7-9H2,1-6H3/t11-,13-,14?/m1/s1.
What are the key properties of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate is sourced from PubChem (CID 135078594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).