(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one

C26H36O3Si — CID 10960866

IUPAC(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O
InChIInChI=1S/C26H36O3Si/c1-19-17-20(2)25(27)29-24(19)21(3)18-28-30(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-21,24H,17-18H2,1-6H3/t19-,20+,21-,24-/m0/s1
InChIKeyUOXIKSDJXVEBJZ-XARGGIHNSA-N
MW424.66 g/mol
LogP4.79
Rot. Bonds6

About (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one (PubChem CID 10960866) has the molecular formula C26H36O3Si and a molecular weight of 424.66 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
PubChem CID10960866
Molecular FormulaC26H36O3Si
Molecular Weight424.66 g/mol
Exact Mass424.24
IUPAC Name(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O
InChIInChI=1S/C26H36O3Si/c1-19-17-20(2)25(27)29-24(19)21(3)18-28-30(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-21,24H,17-18H2,1-6H3/t19-,20+,21-,24-/m0/s1
InChIKeyUOXIKSDJXVEBJZ-XARGGIHNSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one (CID 10960866) is (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one is C[C@@H]1C[C@H](C)[C@@H]([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O.
What is the InChIKey of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one?
The InChIKey is UOXIKSDJXVEBJZ-XARGGIHNSA-N. The full InChI is InChI=1S/C26H36O3Si/c1-19-17-20(2)25(27)29-24(19)21(3)18-28-30(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-21,24H,17-18H2,1-6H3/t19-,20+,21-,24-/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one has a molecular weight of 424.66 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 10960866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).