(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal

C40H86O4Si3 — CID 11170042

IUPAC(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal
SMILESCCCCCCCCCCCCCC[C@@H](CC[C@@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H86O4Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-35(42-45(11,12)38(2,3)4)30-31-36(43-46(13,14)39(5,6)7)34-37(32-33-41)44-47(15,16)40(8,9)10/h33,35-37H,17-32,34H2,1-16H3/t35-,36-,37+/m0/s1
InChIKeyFSJYWSZLWVRHIO-AGSXMJPOSA-N
MW715.38 g/mol
LogP14.01
Rot. Bonds26

About (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal

(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal (PubChem CID 11170042) has the molecular formula C40H86O4Si3 and a molecular weight of 715.38 g/mol. Its IUPAC name is (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal.

Molecular Properties

Compound Name(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal
PubChem CID11170042
Molecular FormulaC40H86O4Si3
Molecular Weight715.38 g/mol
Exact Mass714.58
IUPAC Name(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal
SMILESCCCCCCCCCCCCCC[C@@H](CC[C@@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H86O4Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-35(42-45(11,12)38(2,3)4)30-31-36(43-46(13,14)39(5,6)7)34-37(32-33-41)44-47(15,16)40(8,9)10/h33,35-37H,17-32,34H2,1-16H3/t35-,36-,37+/m0/s1
InChIKeyFSJYWSZLWVRHIO-AGSXMJPOSA-N
XLogP14.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.38
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-(t-butyl-dimethylsiloxy)tetradecanal
CID 10893271
(3S)-3-(((1,1-Dimethylethyl)dimethylsilyl)oxy)tetradecanal
CID 11580953
(3R)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 10803167
(3R,5R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyoctanal
CID 11988980
(3S)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 15308747
(3S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]octanal
CID 25257955
(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal
CID 46180568
(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
CID 134846351
(3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial
CID 134970719
2-[(2R,4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 10863468
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]butanal
CID 10897396
3-[Tert-butyl(dimethyl)silyl]oxytetradecanal
CID 10712366

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal?
The IUPAC name of (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal (CID 11170042) is (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal.
What is the SMILES notation for (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal?
The canonical SMILES for (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal is CCCCCCCCCCCCCC[C@@H](CC[C@@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal?
The InChIKey is FSJYWSZLWVRHIO-AGSXMJPOSA-N. The full InChI is InChI=1S/C40H86O4Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-35(42-45(11,12)38(2,3)4)30-31-36(43-46(13,14)39(5,6)7)34-37(32-33-41)44-47(15,16)40(8,9)10/h33,35-37H,17-32,34H2,1-16H3/t35-,36-,37+/m0/s1.
What are the key properties of (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal?
(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal has a molecular weight of 715.38 g/mol, XLogP of 14.01, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal is sourced from PubChem (CID 11170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).