(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one

C27H38O5Si — CID 59047996

IUPAC(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
SMILESCCC(=O)[C@@H](OC)[C@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O5Si/c1-8-22(28)24(29-7)25-23(31-27(5,6)32-25)19-30-33(26(2,3)4,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,23-25H,8,19H2,1-7H3/t23-,24+,25-/m0/s1
InChIKeyGUXZOPMUVOAAKG-GVAUOCQISA-N
MW470.68 g/mol
LogP4.08
Rot. Bonds9

About (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one

(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one (PubChem CID 59047996) has the molecular formula C27H38O5Si and a molecular weight of 470.68 g/mol. Its IUPAC name is (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one.

Molecular Properties

Compound Name(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
PubChem CID59047996
Molecular FormulaC27H38O5Si
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
SMILESCCC(=O)[C@@H](OC)[C@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O5Si/c1-8-22(28)24(29-7)25-23(31-27(5,6)32-25)19-30-33(26(2,3)4,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,23-25H,8,19H2,1-7H3/t23-,24+,25-/m0/s1
InChIKeyGUXZOPMUVOAAKG-GVAUOCQISA-N
XLogP4.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(2S)-1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol;1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-one
CID 158808434
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 59047957
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 11329094
tert-butyl-[[(4R,5S)-2,2-dimethyl-5-pent-1-ynyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 101378354
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one?
The IUPAC name of (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one (CID 59047996) is (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one.
What is the SMILES notation for (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one?
The canonical SMILES for (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one is CCC(=O)[C@@H](OC)[C@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one?
The InChIKey is GUXZOPMUVOAAKG-GVAUOCQISA-N. The full InChI is InChI=1S/C27H38O5Si/c1-8-22(28)24(29-7)25-23(31-27(5,6)32-25)19-30-33(26(2,3)4,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,23-25H,8,19H2,1-7H3/t23-,24+,25-/m0/s1.
What are the key properties of (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one?
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one has a molecular weight of 470.68 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one is sourced from PubChem (CID 59047996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).