methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate

C23H44O7Si — CID 46910605

IUPACmethyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate
SMILESCOC(=O)[C@@H](C)C[C@H](C)[C@H](C[C@H]1CC(OC)(OC)C[C@@H](C=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O7Si/c1-16(11-17(2)21(25)26-6)20(30-31(9,10)22(3,4)5)12-18-13-23(27-7,28-8)14-19(15-24)29-18/h15-20H,11-14H2,1-10H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyDSYAJYXEMYWITH-HVTWWXFQSA-N
MW460.68 g/mol
LogP4.34
Rot. Bonds11

About methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate

methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate (PubChem CID 46910605) has the molecular formula C23H44O7Si and a molecular weight of 460.68 g/mol. Its IUPAC name is methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate
PubChem CID46910605
Molecular FormulaC23H44O7Si
Molecular Weight460.68 g/mol
Exact Mass460.29
IUPAC Namemethyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate
SMILESCOC(=O)[C@@H](C)C[C@H](C)[C@H](C[C@H]1CC(OC)(OC)C[C@@H](C=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O7Si/c1-16(11-17(2)21(25)26-6)20(30-31(9,10)22(3,4)5)12-18-13-23(27-7,28-8)14-19(15-24)29-18/h15-20H,11-14H2,1-10H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyDSYAJYXEMYWITH-HVTWWXFQSA-N
XLogP4.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate with MolForge

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398
Methyl (3r,5r)-5-{[t-butyl(dimethyl)silyl]-oxy}-6-[(7r)-5,5-dimethyl-4,6-dioxaspiro[2.5]oct-7-yl]-3-methylhexanoate
CID 129758728
(4S,6S)-6-(4-((tert-butyldimethylsilyl)oxy)butyl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865227
(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal
CID 11282224
2-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-11-yl]acetaldehyde
CID 21246038
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59015192
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59263960
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59891820

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate?
The IUPAC name of methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate (CID 46910605) is methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate.
What is the SMILES notation for methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate?
The canonical SMILES for methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate is COC(=O)[C@@H](C)C[C@H](C)[C@H](C[C@H]1CC(OC)(OC)C[C@@H](C=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate?
The InChIKey is DSYAJYXEMYWITH-HVTWWXFQSA-N. The full InChI is InChI=1S/C23H44O7Si/c1-16(11-17(2)21(25)26-6)20(30-31(9,10)22(3,4)5)12-18-13-23(27-7,28-8)14-19(15-24)29-18/h15-20H,11-14H2,1-10H3/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate?
methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate has a molecular weight of 460.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6S)-6-formyl-4,4-dimethoxyoxan-2-yl]-2,4-dimethylhexanoate is sourced from PubChem (CID 46910605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).