[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate

C17H28O7 — CID 10497624

IUPAC[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](COC(=O)C(C)(C)C)CC(=O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C17H28O7/c1-16(2,3)14(19)22-9-10-8-11(18)12(13(21-7)23-10)24-15(20)17(4,5)6/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m0/s1
InChIKeyQYWITYSAFYWBQQ-UHTWSYAYSA-N
MW344.40 g/mol
LogP1.86
Rot. Bonds4

About [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate

[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10497624) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10497624
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](COC(=O)C(C)(C)C)CC(=O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C17H28O7/c1-16(2,3)14(19)22-9-10-8-11(18)12(13(21-7)23-10)24-15(20)17(4,5)6/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m0/s1
InChIKeyQYWITYSAFYWBQQ-UHTWSYAYSA-N
XLogP1.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10497624) is [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@H]1O[C@H](COC(=O)C(C)(C)C)CC(=O)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QYWITYSAFYWBQQ-UHTWSYAYSA-N. The full InChI is InChI=1S/C17H28O7/c1-16(2,3)14(19)22-9-10-8-11(18)12(13(21-7)23-10)24-15(20)17(4,5)6/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m0/s1.
What are the key properties of [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 344.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10497624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).