[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate

C28H56O7Si2 — CID 161074238

IUPAC[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
SMILESCC(=O)OC[C@H](C)[C@H]1O[C@]1(C)[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O7Si2/c1-19(16-32-21(3)30)25-28(10,35-25)20(2)23(18-34-37(13,14)27(7,8)9)24(31)22(15-29)17-33-36(11,12)26(4,5)6/h15,19-20,22-25,31H,16-18H2,1-14H3/t19-,20-,22-,23+,24+,25+,28+/m0/s1
InChIKeyUFBAMIZXELCBNO-HJKWQKCTSA-N
MW560.92 g/mol
LogP5.82
Rot. Bonds14

About [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate

[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate (PubChem CID 161074238) has the molecular formula C28H56O7Si2 and a molecular weight of 560.92 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
PubChem CID161074238
Molecular FormulaC28H56O7Si2
Molecular Weight560.92 g/mol
Exact Mass560.36
IUPAC Name[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
SMILESCC(=O)OC[C@H](C)[C@H]1O[C@]1(C)[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O7Si2/c1-19(16-32-21(3)30)25-28(10,35-25)20(2)23(18-34-37(13,14)27(7,8)9)24(31)22(15-29)17-33-36(11,12)26(4,5)6/h15,19-20,22-25,31H,16-18H2,1-14H3/t19-,20-,22-,23+,24+,25+,28+/m0/s1
InChIKeyUFBAMIZXELCBNO-HJKWQKCTSA-N
XLogP5.82
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551
2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 11847236
[(2S)-2-[(2R,3S)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
CID 57640989
(2R,3S,4R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-7-oxoheptanoic acid
CID 88045332
(2R,3S,4R,5S,6R)-3-[butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-7-oxoheptanoic acid
CID 88099217
[(2S)-2-[(2R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
CID 89190709
[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate
CID 140502535
(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanal;(3S)-3-hexyl-4-[(2R)-2-hydroxypropyl]oxetan-2-one
CID 157815179
(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-butyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
CID 160054906
(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
CID 161076236

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate (CID 161074238) is [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate is CC(=O)OC[C@H](C)[C@H]1O[C@]1(C)[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
The InChIKey is UFBAMIZXELCBNO-HJKWQKCTSA-N. The full InChI is InChI=1S/C28H56O7Si2/c1-19(16-32-21(3)30)25-28(10,35-25)20(2)23(18-34-37(13,14)27(7,8)9)24(31)22(15-29)17-33-36(11,12)26(4,5)6/h15,19-20,22-25,31H,16-18H2,1-14H3/t19-,20-,22-,23+,24+,25+,28+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate has a molecular weight of 560.92 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate is sourced from PubChem (CID 161074238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).