1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one

C15H26O6 — CID 172518096

IUPAC1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1O[C@@H](C(=O)C(C)(C)C)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C15H26O6/c1-14(2,3)12(19)10-8(17)7(16)9(18)11(21-10)13(20)15(4,5)6/h7-11,16-18H,1-6H3/t7?,8-,9+,10-,11+
InChIKeyLMHVKVXDECYZCE-RALPEPDASA-N
MW302.37 g/mol
LogP0.07
Rot. Bonds2

About 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 172518096) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID172518096
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1O[C@@H](C(=O)C(C)(C)C)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C15H26O6/c1-14(2,3)12(19)10-8(17)7(16)9(18)11(21-10)13(20)15(4,5)6/h7-11,16-18H,1-6H3/t7?,8-,9+,10-,11+
InChIKeyLMHVKVXDECYZCE-RALPEPDASA-N
XLogP0.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
CID 87794598
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
CID 167018981
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 91170856
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 167117111
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
2,2-dimethyl-1-(oxetan-3-yl)propan-1-one
CID 58961075

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one (CID 172518096) is 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@H]1O[C@@H](C(=O)C(C)(C)C)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LMHVKVXDECYZCE-RALPEPDASA-N. The full InChI is InChI=1S/C15H26O6/c1-14(2,3)12(19)10-8(17)7(16)9(18)11(21-10)13(20)15(4,5)6/h7-11,16-18H,1-6H3/t7?,8-,9+,10-,11+.
What are the key properties of 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 302.37 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 172518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).