1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one

C27H50O6 — CID 172518090

IUPAC1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)OC1[C@@H](OC(C)(C)C)[C@H](C(=O)C(C)(C)C)O[C@H](C(=O)C(C)(C)C)[C@H]1OC(C)(C)C
InChIInChI=1S/C27H50O6/c1-23(2,3)21(28)19-17(32-26(10,11)12)16(31-25(7,8)9)18(33-27(13,14)15)20(30-19)22(29)24(4,5)6/h16-20H,1-15H3/t16?,17-,18+,19-,20+
InChIKeyJRLVTRQCENNAMR-WRPLRSBHSA-N
MW470.69 g/mol
LogP5.54
Rot. Bonds5

About 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one

1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 172518090) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID172518090
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)OC1[C@@H](OC(C)(C)C)[C@H](C(=O)C(C)(C)C)O[C@H](C(=O)C(C)(C)C)[C@H]1OC(C)(C)C
InChIInChI=1S/C27H50O6/c1-23(2,3)21(28)19-17(32-26(10,11)12)16(31-25(7,8)9)18(33-27(13,14)15)20(30-19)22(29)24(4,5)6/h16-20H,1-15H3/t16?,17-,18+,19-,20+
InChIKeyJRLVTRQCENNAMR-WRPLRSBHSA-N
XLogP5.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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1-[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]ethanone
CID 59762526
1-[(3R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
CID 59879683
1-[(3R,5S)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
CID 60073537
1-[(3R,4R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]ethanone
CID 68173241
1-[(3R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]ethanone
CID 68175786
1-(6-Tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone
CID 72555290
(3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde
CID 89412905
2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]propan-1-one
CID 118053811
1-[6-(2,2-Dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-5,5-dimethylhexan-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one (CID 172518090) is 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)OC1[C@@H](OC(C)(C)C)[C@H](C(=O)C(C)(C)C)O[C@H](C(=O)C(C)(C)C)[C@H]1OC(C)(C)C.
What is the InChIKey of 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JRLVTRQCENNAMR-WRPLRSBHSA-N. The full InChI is InChI=1S/C27H50O6/c1-23(2,3)21(28)19-17(32-26(10,11)12)16(31-25(7,8)9)18(33-27(13,14)15)20(30-19)22(29)24(4,5)6/h16-20H,1-15H3/t16?,17-,18+,19-,20+.
What are the key properties of 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 470.69 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 172518090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).