(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal

C20H40O4Si — CID 134863365

IUPAC(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
SMILESC[C@@H](CCC=O)[C@H](OC1CCCCO1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-16(11-10-13-21)19(24-18-12-8-9-14-22-18)17(2)15-23-25(6,7)20(3,4)5/h13,16-19H,8-12,14-15H2,1-7H3/t16-,17-,18?,19-/m0/s1
InChIKeySGCDJOZITBBQNX-WPOPZESYSA-N
MW372.62 g/mol
LogP5.17
Rot. Bonds10

About (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal

(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal (PubChem CID 134863365) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal.

Molecular Properties

Compound Name(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
PubChem CID134863365
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
SMILESC[C@@H](CCC=O)[C@H](OC1CCCCO1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-16(11-10-13-21)19(24-18-12-8-9-14-22-18)17(2)15-23-25(6,7)20(3,4)5/h13,16-19H,8-12,14-15H2,1-7H3/t16-,17-,18?,19-/m0/s1
InChIKeySGCDJOZITBBQNX-WPOPZESYSA-N
XLogP5.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.17
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'}

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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
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-(oxan-2-yloxy)hexanal
CID 14061503
(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
CID 14603948
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
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
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
(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
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal?
The IUPAC name of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal (CID 134863365) is (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal.
What is the SMILES notation for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal?
The canonical SMILES for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal is C[C@@H](CCC=O)[C@H](OC1CCCCO1)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal?
The InChIKey is SGCDJOZITBBQNX-WPOPZESYSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-16(11-10-13-21)19(24-18-12-8-9-14-22-18)17(2)15-23-25(6,7)20(3,4)5/h13,16-19H,8-12,14-15H2,1-7H3/t16-,17-,18?,19-/m0/s1.
What are the key properties of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal?
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal has a molecular weight of 372.62 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal is sourced from PubChem (CID 134863365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).