3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one

C20H40O4Si — CID 134969856

IUPAC3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
SMILESCOC1(C(C)C(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C20H40O4Si/c1-13(2)18-14(3)17(24-25(10,11)19(6,7)8)12-20(22-9,23-18)15(4)16(5)21/h13-15,17-18H,12H2,1-11H3/t14-,15?,17+,18+,20?/m0/s1
InChIKeyXMHZDRIFKLAPNH-DOJXKDEFSA-N
MW372.62 g/mol
LogP5.03
Rot. Bonds6

About 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one

3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one (PubChem CID 134969856) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one.

Molecular Properties

Compound Name3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
PubChem CID134969856
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
SMILESCOC1(C(C)C(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C20H40O4Si/c1-13(2)18-14(3)17(24-25(10,11)19(6,7)8)12-20(22-9,23-18)15(4)16(5)21/h13-15,17-18H,12H2,1-11H3/t14-,15?,17+,18+,20?/m0/s1
InChIKeyXMHZDRIFKLAPNH-DOJXKDEFSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
The IUPAC name of 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one (CID 134969856) is 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one.
What is the SMILES notation for 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
The canonical SMILES for 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one is COC1(C(C)C(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
The InChIKey is XMHZDRIFKLAPNH-DOJXKDEFSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-13(2)18-14(3)17(24-25(10,11)19(6,7)8)12-20(22-9,23-18)15(4)16(5)21/h13-15,17-18H,12H2,1-11H3/t14-,15?,17+,18+,20?/m0/s1.
What are the key properties of 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one has a molecular weight of 372.62 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one is sourced from PubChem (CID 134969856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).