(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal

C18H36O3Si — CID 174152339

IUPAC(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal
SMILESCC[C@H]1C[C@@H]([C@@H](C)CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1C
InChIInChI=1S/C18H36O3Si/c1-9-15-12-16(13(2)10-11-19)17(20-14(15)3)21-22(7,8)18(4,5)6/h11,13-17H,9-10,12H2,1-8H3/t13-,14-,15-,16-,17+/m0/s1
InChIKeyUUWQWXLGQHEXIZ-QUSNUVHPSA-N
MW328.57 g/mol
LogP5.01
Rot. Bonds6

About (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal

(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal (PubChem CID 174152339) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal.

Molecular Properties

Compound Name(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal
PubChem CID174152339
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal
SMILESCC[C@H]1C[C@@H]([C@@H](C)CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1C
InChIInChI=1S/C18H36O3Si/c1-9-15-12-16(13(2)10-11-19)17(20-14(15)3)21-22(7,8)18(4,5)6/h11,13-17H,9-10,12H2,1-8H3/t13-,14-,15-,16-,17+/m0/s1
InChIKeyUUWQWXLGQHEXIZ-QUSNUVHPSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
CID 134875261
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250
2-[2-Cyclohexyl-2-[dimethyl(propan-2-yl)silyl]oxyethyl]-4,4-diethoxybutanal
CID 11036481
(2R)-2-methyl-4-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
CID 11476909
2-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
CID 24860034
(4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one
CID 67854905
2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
CID 89290013
(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal
CID 174152484
(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptanal
CID 10475284
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6S)-2,6-dimethoxyoxan-4-yl]-2-methylbutanal
CID 10498770
3-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]propanal
CID 10892885

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal?
The IUPAC name of (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal (CID 174152339) is (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal.
What is the SMILES notation for (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal?
The canonical SMILES for (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal is CC[C@H]1C[C@@H]([C@@H](C)CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1C.
What is the InChIKey of (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal?
The InChIKey is UUWQWXLGQHEXIZ-QUSNUVHPSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-9-15-12-16(13(2)10-11-19)17(20-14(15)3)21-22(7,8)18(4,5)6/h11,13-17H,9-10,12H2,1-8H3/t13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal?
(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal has a molecular weight of 328.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal is sourced from PubChem (CID 174152339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).