[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate

C25H50O6Si2 — CID 10973169

IUPAC[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate
SMILESC=C[C@@H](C[C@@H]1O[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C25H50O6Si2/c1-15-19(28-18(3)26)16-20-21(30-32(11,12)24(4,5)6)17(2)22(23(27-10)29-20)31-33(13,14)25(7,8)9/h15,17,19-23H,1,16H2,2-14H3/t17-,19-,20-,21-,22+,23+/m0/s1
InChIKeyTUEHZLOFNLLYJE-CMMFHVHCSA-N
MW502.84 g/mol
LogP6.28
Rot. Bonds9

About [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate

[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate (PubChem CID 10973169) has the molecular formula C25H50O6Si2 and a molecular weight of 502.84 g/mol. Its IUPAC name is [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate
PubChem CID10973169
Molecular FormulaC25H50O6Si2
Molecular Weight502.84 g/mol
Exact Mass502.31
IUPAC Name[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate
SMILESC=C[C@@H](C[C@@H]1O[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C25H50O6Si2/c1-15-19(28-18(3)26)16-20-21(30-32(11,12)24(4,5)6)17(2)22(23(27-10)29-20)31-33(13,14)25(7,8)9/h15,17,19-23H,1,16H2,2-14H3/t17-,19-,20-,21-,22+,23+/m0/s1
InChIKeyTUEHZLOFNLLYJE-CMMFHVHCSA-N
XLogP6.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate?
The IUPAC name of [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate (CID 10973169) is [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate?
The canonical SMILES for [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate is C=C[C@@H](C[C@@H]1O[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate?
The InChIKey is TUEHZLOFNLLYJE-CMMFHVHCSA-N. The full InChI is InChI=1S/C25H50O6Si2/c1-15-19(28-18(3)26)16-20-21(30-32(11,12)24(4,5)6)17(2)22(23(27-10)29-20)31-33(13,14)25(7,8)9/h15,17,19-23H,1,16H2,2-14H3/t17-,19-,20-,21-,22+,23+/m0/s1.
What are the key properties of [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate?
[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate has a molecular weight of 502.84 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate is sourced from PubChem (CID 10973169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).