(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one

C23H44O5Si — CID 134882919

IUPAC(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one
SMILESC[C@H](CCCC(=O)CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-17(28-29(7,8)21(2,3)4)10-9-11-18(25)12-14-22(5)19(26-22)13-15-23(6)20(16-24)27-23/h17,19-20,24H,9-16H2,1-8H3/t17-,19-,20-,22-,23-/m1/s1
InChIKeyZVUUPTJZEBXLQY-HURHVGRMSA-N
MW428.69 g/mol
LogP5.00
Rot. Bonds13

About (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one

(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one (PubChem CID 134882919) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one.

Molecular Properties

Compound Name(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one
PubChem CID134882919
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one
SMILESC[C@H](CCCC(=O)CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-17(28-29(7,8)21(2,3)4)10-9-11-18(25)12-14-22(5)19(26-22)13-15-23(6)20(16-24)27-23/h17,19-20,24H,9-16H2,1-8H3/t17-,19-,20-,22-,23-/m1/s1
InChIKeyZVUUPTJZEBXLQY-HURHVGRMSA-N
XLogP5.00
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one with MolForge

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Related Compounds

(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-methyloctane-3,5-dione
CID 14544086
tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate
CID 138976824
(4S,5S)-5-[(1S)-2-[(2R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxybutyl]oxiran-2-yl]-1-hydroxyethyl]-4-methyloxolan-2-one
CID 158116748
(4S,5S)-5-[(1S)-2-[(2R,3S)-3-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-1-hydroxyethyl]-4-methyloxolan-2-one
CID 173962113
(4S)-5-[2-[(2R,3S)-3-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-1-hydroxyethyl]-4-methyloxolan-2-one
CID 173962132
ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate
CID 10992445

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one?
The IUPAC name of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one (CID 134882919) is (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one.
What is the SMILES notation for (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one?
The canonical SMILES for (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one is C[C@H](CCCC(=O)CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one?
The InChIKey is ZVUUPTJZEBXLQY-HURHVGRMSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-17(28-29(7,8)21(2,3)4)10-9-11-18(25)12-14-22(5)19(26-22)13-15-23(6)20(16-24)27-23/h17,19-20,24H,9-16H2,1-8H3/t17-,19-,20-,22-,23-/m1/s1.
What are the key properties of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one?
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one has a molecular weight of 428.69 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one is sourced from PubChem (CID 134882919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).