[(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C19H30O7 — CID 53304831

IUPAC[(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OCC1=C[C@@H](OCCC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C19H30O7/c1-12(2)7-8-23-16-9-14(10-24-13(3)20)17(21)15(26-16)11-25-18(22)19(4,5)6/h9,12,15-16H,7-8,10-11H2,1-6H3/t15-,16+/m1/s1
InChIKeyBLPCFADUAJJNBV-CVEARBPZSA-N
MW370.44 g/mol
LogP2.42
Rot. Bonds8

About [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53304831) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID53304831
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OCC1=C[C@@H](OCCC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C19H30O7/c1-12(2)7-8-23-16-9-14(10-24-13(3)20)17(21)15(26-16)11-25-18(22)19(4,5)6/h9,12,15-16H,7-8,10-11H2,1-6H3/t15-,16+/m1/s1
InChIKeyBLPCFADUAJJNBV-CVEARBPZSA-N
XLogP2.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 53304831) is [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CC(=O)OCC1=C[C@@H](OCCC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O.
What is the InChIKey of [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BLPCFADUAJJNBV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30O7/c1-12(2)7-8-23-16-9-14(10-24-13(3)20)17(21)15(26-16)11-25-18(22)19(4,5)6/h9,12,15-16H,7-8,10-11H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 370.44 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(acetyloxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53304831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).