(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one

C18H34O4Si — CID 70989429

IUPAC(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
SMILESCC(=O)[C@@H](C)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C18H34O4Si/c1-11(14(4)19)10-15-12(2)16(13(3)17(20)21-15)22-23(8,9)18(5,6)7/h11-13,15-16H,10H2,1-9H3/t11-,12-,13+,15-,16-/m0/s1
InChIKeyIUAVEHDKVBBLEU-IGNRKKQASA-N
MW342.55 g/mol
LogP4.19
Rot. Bonds5

About (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one (PubChem CID 70989429) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
PubChem CID70989429
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
SMILESCC(=O)[C@@H](C)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C18H34O4Si/c1-11(14(4)19)10-15-12(2)16(13(3)17(20)21-15)22-23(8,9)18(5,6)7/h11-13,15-16H,10H2,1-9H3/t11-,12-,13+,15-,16-/m0/s1
InChIKeyIUAVEHDKVBBLEU-IGNRKKQASA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.19
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 (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one (CID 70989429) is (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one is CC(=O)[C@@H](C)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one?
The InChIKey is IUAVEHDKVBBLEU-IGNRKKQASA-N. The full InChI is InChI=1S/C18H34O4Si/c1-11(14(4)19)10-15-12(2)16(13(3)17(20)21-15)22-23(8,9)18(5,6)7/h11-13,15-16H,10H2,1-9H3/t11-,12-,13+,15-,16-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one?
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one has a molecular weight of 342.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one is sourced from PubChem (CID 70989429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).