[(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate

C18H34O7Si — CID 89457901

IUPAC[(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate
SMILESCOC1(COC(C)=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C18H34O7Si/c1-12-15(10-23-26(8,9)17(4,5)6)25-18(21-7,11-22-13(2)19)16(12)24-14(3)20/h12,15-16H,10-11H2,1-9H3/t12-,15-,16+,18?/m1/s1
InChIKeyIFTYXEKJTAFWQC-IKZLTCSDSA-N
MW390.55 g/mol
LogP2.88
Rot. Bonds7

About [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate

[(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate (PubChem CID 89457901) has the molecular formula C18H34O7Si and a molecular weight of 390.55 g/mol. Its IUPAC name is [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate
PubChem CID89457901
Molecular FormulaC18H34O7Si
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name[(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate
SMILESCOC1(COC(C)=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C18H34O7Si/c1-12-15(10-23-26(8,9)17(4,5)6)25-18(21-7,11-22-13(2)19)16(12)24-14(3)20/h12,15-16H,10-11H2,1-9H3/t12-,15-,16+,18?/m1/s1
InChIKeyIFTYXEKJTAFWQC-IKZLTCSDSA-N
XLogP2.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate (CID 89457901) is [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate is COC1(COC(C)=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate?
The InChIKey is IFTYXEKJTAFWQC-IKZLTCSDSA-N. The full InChI is InChI=1S/C18H34O7Si/c1-12-15(10-23-26(8,9)17(4,5)6)25-18(21-7,11-22-13(2)19)16(12)24-14(3)20/h12,15-16H,10-11H2,1-9H3/t12-,15-,16+,18?/m1/s1.
What are the key properties of [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate?
[(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 390.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-3-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 89457901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).