(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal

C19H34O4Si — CID 134941847

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
SMILESC=C(C)CC[C@@H]1CC(=O)OC[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-14(2)8-9-15-12-18(21)22-13-16(15)17(10-11-20)23-24(6,7)19(3,4)5/h11,15-17H,1,8-10,12-13H2,2-7H3/t15-,16-,17+/m1/s1
InChIKeyZIEWOBMDEFEAML-ZACQAIPSSA-N
MW354.56 g/mol
LogP4.50
Rot. Bonds8

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal (PubChem CID 134941847) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
PubChem CID134941847
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
SMILESC=C(C)CC[C@@H]1CC(=O)OC[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-14(2)8-9-15-12-18(21)22-13-16(15)17(10-11-20)23-24(6,7)19(3,4)5/h11,15-17H,1,8-10,12-13H2,2-7H3/t15-,16-,17+/m1/s1
InChIKeyZIEWOBMDEFEAML-ZACQAIPSSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479948
tert-butyl 2-[(1R,5S)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71480061
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 59891874
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10675624
tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10817905
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-oxodecanoate
CID 10904744
(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-7,9-dihydroxy-6,8-dimethyl-4-methylidenedecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 10951693

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal (CID 134941847) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal is C=C(C)CC[C@@H]1CC(=O)OC[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal?
The InChIKey is ZIEWOBMDEFEAML-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-14(2)8-9-15-12-18(21)22-13-16(15)17(10-11-20)23-24(6,7)19(3,4)5/h11,15-17H,1,8-10,12-13H2,2-7H3/t15-,16-,17+/m1/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal has a molecular weight of 354.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal is sourced from PubChem (CID 134941847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).