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

C26H56O7Si3 — CID 23245210

IUPAC(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one
SMILESCOC(OC)[C@@H]1OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O7Si3/c1-24(2,3)34(12,13)31-18-19(32-35(14,15)25(4,5)6)21(23(28-10)29-11)30-22(27)20(18)33-36(16,17)26(7,8)9/h18-21,23H,1-17H3/t18-,19-,20-,21+/m0/s1
InChIKeyXVKHGAMMAIEBIO-XSDIEEQYSA-N
MW564.99 g/mol
LogP6.70
Rot. Bonds9

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

(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one (PubChem CID 23245210) has the molecular formula C26H56O7Si3 and a molecular weight of 564.99 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one
PubChem CID23245210
Molecular FormulaC26H56O7Si3
Molecular Weight564.99 g/mol
Exact Mass564.33
IUPAC Name(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one
SMILESCOC(OC)[C@@H]1OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O7Si3/c1-24(2,3)34(12,13)31-18-19(32-35(14,15)25(4,5)6)21(23(28-10)29-11)30-22(27)20(18)33-36(16,17)26(7,8)9/h18-21,23H,1-17H3/t18-,19-,20-,21+/m0/s1
InChIKeyXVKHGAMMAIEBIO-XSDIEEQYSA-N
XLogP6.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one?
The IUPAC name of (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one (CID 23245210) is (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one is COC(OC)[C@@H]1OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one?
The InChIKey is XVKHGAMMAIEBIO-XSDIEEQYSA-N. The full InChI is InChI=1S/C26H56O7Si3/c1-24(2,3)34(12,13)31-18-19(32-35(14,15)25(4,5)6)21(23(28-10)29-11)30-22(27)20(18)33-36(16,17)26(7,8)9/h18-21,23H,1-17H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one?
(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one has a molecular weight of 564.99 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one is sourced from PubChem (CID 23245210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).