(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal

C18H36O5Si — CID 134875261

IUPAC(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
SMILESCOC1CC(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)CC(OC)O1
InChIInChI=1S/C18H36O5Si/c1-13(12-19)15(23-24(7,8)18(2,3)4)9-14-10-16(20-5)22-17(11-14)21-6/h12-17H,9-11H2,1-8H3/t13-,14?,15-,16?,17?/m1/s1
InChIKeySFNMMSHNFYPVOW-VAMBABPQSA-N
MW360.57 g/mol
LogP3.97
Rot. Bonds8

About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal (PubChem CID 134875261) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
PubChem CID134875261
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
SMILESCOC1CC(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)CC(OC)O1
InChIInChI=1S/C18H36O5Si/c1-13(12-19)15(23-24(7,8)18(2,3)4)9-14-10-16(20-5)22-17(11-14)21-6/h12-17H,9-11H2,1-8H3/t13-,14?,15-,16?,17?/m1/s1
InChIKeySFNMMSHNFYPVOW-VAMBABPQSA-N
XLogP3.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
CID 89297497
(2R)-2-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]propanal
CID 11099136
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-(oxan-2-yloxy)hexanal
CID 14061503
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
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
(3S,4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4,6-dimethylheptanal
CID 101579951
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(2R)-2-[(2S)-3,5-dimethyl-6-propan-2-yloxyoxan-2-yl]propanal
CID 134854754
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal (CID 134875261) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal is COC1CC(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)CC(OC)O1.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal?
The InChIKey is SFNMMSHNFYPVOW-VAMBABPQSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-13(12-19)15(23-24(7,8)18(2,3)4)9-14-10-16(20-5)22-17(11-14)21-6/h12-17H,9-11H2,1-8H3/t13-,14?,15-,16?,17?/m1/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal has a molecular weight of 360.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal is sourced from PubChem (CID 134875261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).