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

C18H26O7 — CID 102200826

IUPAC[(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OCC1=C[C@@H](OCC2CC2)O[C@H](COC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C18H26O7/c1-11(19)22-9-13-7-15(23-8-12-5-6-12)25-14(16(13)20)10-24-17(21)18(2,3)4/h7,12,14-15H,5-6,8-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyYBNKUJKCXLGXRS-CABCVRRESA-N
MW354.40 g/mol
LogP1.79
Rot. Bonds7

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

[(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102200826) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID102200826
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OCC1=C[C@@H](OCC2CC2)O[C@H](COC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C18H26O7/c1-11(19)22-9-13-7-15(23-8-12-5-6-12)25-14(16(13)20)10-24-17(21)18(2,3)4/h7,12,14-15H,5-6,8-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyYBNKUJKCXLGXRS-CABCVRRESA-N
XLogP1.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.79
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-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 102200826) is [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CC(=O)OCC1=C[C@@H](OCC2CC2)O[C@H](COC(=O)C(C)(C)C)C1=O.
What is the InChIKey of [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YBNKUJKCXLGXRS-CABCVRRESA-N. The full InChI is InChI=1S/C18H26O7/c1-11(19)22-9-13-7-15(23-8-12-5-6-12)25-14(16(13)20)10-24-17(21)18(2,3)4/h7,12,14-15H,5-6,8-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-4-(acetyloxymethyl)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 354.40 g/mol, XLogP of 1.79, 7 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-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102200826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).