4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one

C17H26O5Si — CID 134947679

IUPAC4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one
SMILESCc1cc(O[C@@H]2C=C[C@@H](O[Si](C)(C)C(C)(C)C)OC2)cc(=O)o1
InChIInChI=1S/C17H26O5Si/c1-12-9-14(10-15(18)20-12)21-13-7-8-16(19-11-13)22-23(5,6)17(2,3)4/h7-10,13,16H,11H2,1-6H3/t13-,16-/m1/s1
InChIKeyKMKFSYOFRUZNGV-CZUORRHYSA-N
MW338.48 g/mol
LogP3.63
Rot. Bonds4

About 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one

4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one (PubChem CID 134947679) has the molecular formula C17H26O5Si and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one
PubChem CID134947679
Molecular FormulaC17H26O5Si
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one
SMILESCc1cc(O[C@@H]2C=C[C@@H](O[Si](C)(C)C(C)(C)C)OC2)cc(=O)o1
InChIInChI=1S/C17H26O5Si/c1-12-9-14(10-15(18)20-12)21-13-7-8-16(19-11-13)22-23(5,6)17(2,3)4/h7-10,13,16H,11H2,1-6H3/t13-,16-/m1/s1
InChIKeyKMKFSYOFRUZNGV-CZUORRHYSA-N
XLogP3.63
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.63
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 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one?
The IUPAC name of 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one (CID 134947679) is 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one.
What is the SMILES notation for 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one?
The canonical SMILES for 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one is Cc1cc(O[C@@H]2C=C[C@@H](O[Si](C)(C)C(C)(C)C)OC2)cc(=O)o1.
What is the InChIKey of 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one?
The InChIKey is KMKFSYOFRUZNGV-CZUORRHYSA-N. The full InChI is InChI=1S/C17H26O5Si/c1-12-9-14(10-15(18)20-12)21-13-7-8-16(19-11-13)22-23(5,6)17(2,3)4/h7-10,13,16H,11H2,1-6H3/t13-,16-/m1/s1.
What are the key properties of 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one?
4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one has a molecular weight of 338.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-pyran-3-yl]oxy]-6-methylpyran-2-one is sourced from PubChem (CID 134947679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).