(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one

C21H34O5Si — CID 134837826

IUPAC(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCO[C@H]([C@@H]1OC(C)(C)OCC1=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H34O5Si/c1-20(2,3)27(7,8)26-17(15-12-10-9-11-13-15)19(23-6)18-16(22)14-24-21(4,5)25-18/h9-13,17-19H,14H2,1-8H3/t17-,18-,19+/m1/s1
InChIKeyVBGHPWSLEOLSKI-QRVBRYPASA-N
MW394.58 g/mol
LogP4.49
Rot. Bonds6

About (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 134837826) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID134837826
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCO[C@H]([C@@H]1OC(C)(C)OCC1=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H34O5Si/c1-20(2,3)27(7,8)26-17(15-12-10-9-11-13-15)19(23-6)18-16(22)14-24-21(4,5)25-18/h9-13,17-19H,14H2,1-8H3/t17-,18-,19+/m1/s1
InChIKeyVBGHPWSLEOLSKI-QRVBRYPASA-N
XLogP4.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 134837826) is (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one is CO[C@H]([C@@H]1OC(C)(C)OCC1=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is VBGHPWSLEOLSKI-QRVBRYPASA-N. The full InChI is InChI=1S/C21H34O5Si/c1-20(2,3)27(7,8)26-17(15-12-10-9-11-13-15)19(23-6)18-16(22)14-24-21(4,5)25-18/h9-13,17-19H,14H2,1-8H3/t17-,18-,19+/m1/s1.
What are the key properties of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 394.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 134837826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).