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

C26H34O3Si — CID 135015590

IUPAC(2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one
SMILESCC1=C[C@H](C)C(=O)O[C@@H]1[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O3Si/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/h7-17,20-21,24H,18H2,1-6H3/t20-,21+,24-/m0/s1
InChIKeyUARONTYHKOPKSD-IMSXRSKXSA-N
MW422.64 g/mol
LogP4.71
Rot. Bonds6

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

(2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one (PubChem CID 135015590) has the molecular formula C26H34O3Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one
PubChem CID135015590
Molecular FormulaC26H34O3Si
Molecular Weight422.64 g/mol
Exact Mass422.23
IUPAC Name(2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one
SMILESCC1=C[C@H](C)C(=O)O[C@@H]1[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O3Si/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/h7-17,20-21,24H,18H2,1-6H3/t20-,21+,24-/m0/s1
InChIKeyUARONTYHKOPKSD-IMSXRSKXSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-methylidene-1,3-dioxan-2-one
CID 10598435
(2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one
CID 24905946
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
CID 101042348
CID 101042348
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
CID 71490044
tert-butyl-[(2S,5S)-2,5-dimethyl-6-phenylhexoxy]-diphenylsilane
CID 134925581
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one?
The IUPAC name of (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one (CID 135015590) is (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one.
What is the SMILES notation for (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one?
The canonical SMILES for (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one is CC1=C[C@H](C)C(=O)O[C@@H]1[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one?
The InChIKey is UARONTYHKOPKSD-IMSXRSKXSA-N. The full InChI is InChI=1S/C26H34O3Si/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/h7-17,20-21,24H,18H2,1-6H3/t20-,21+,24-/m0/s1.
What are the key properties of (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one?
(2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one has a molecular weight of 422.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 135015590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).