methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate

C22H44O5Si2 — CID 150590711

IUPACmethyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
SMILESC=C1C[C@@H](CC(=O)OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-16-13-17(14-19(23)24-8)26-18(15-25-28(9,10)21(2,3)4)20(16)27-29(11,12)22(5,6)7/h17-18,20H,1,13-15H2,2-12H3/t17-,18+,20-/m0/s1
InChIKeyIPUQRMPQKQPRLD-NSHGMRRFSA-N
MW444.76 g/mol
LogP5.68
Rot. Bonds7

About methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate

methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate (PubChem CID 150590711) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
PubChem CID150590711
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Namemethyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
SMILESC=C1C[C@@H](CC(=O)OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-16-13-17(14-19(23)24-8)26-18(15-25-28(9,10)21(2,3)4)20(16)27-29(11,12)22(5,6)7/h17-18,20H,1,13-15H2,2-12H3/t17-,18+,20-/m0/s1
InChIKeyIPUQRMPQKQPRLD-NSHGMRRFSA-N
XLogP5.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate (CID 150590711) is methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate is C=C1C[C@@H](CC(=O)OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate?
The InChIKey is IPUQRMPQKQPRLD-NSHGMRRFSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-16-13-17(14-19(23)24-8)26-18(15-25-28(9,10)21(2,3)4)20(16)27-29(11,12)22(5,6)7/h17-18,20H,1,13-15H2,2-12H3/t17-,18+,20-/m0/s1.
What are the key properties of methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate?
methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate has a molecular weight of 444.76 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate is sourced from PubChem (CID 150590711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).