(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol

C30H67NO3Si2 — CID 10864535

IUPAC(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H67NO3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)28(34-36(10,11)30(5,6)7)26(31)25-33-35(8,9)29(2,3)4/h26-28,32H,12-25,31H2,1-11H3/t26-,27+,28-/m0/s1
InChIKeyCFDWZYVZUQXONC-IARZGTGTSA-N
MW546.04 g/mol
LogP9.18
Rot. Bonds20

About (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol

(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol (PubChem CID 10864535) has the molecular formula C30H67NO3Si2 and a molecular weight of 546.04 g/mol. Its IUPAC name is (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol.

Molecular Properties

Compound Name(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol
PubChem CID10864535
Molecular FormulaC30H67NO3Si2
Molecular Weight546.04 g/mol
Exact Mass545.47
IUPAC Name(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H67NO3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)28(34-36(10,11)30(5,6)7)26(31)25-33-35(8,9)29(2,3)4/h26-28,32H,12-25,31H2,1-11H3/t26-,27+,28-/m0/s1
InChIKeyCFDWZYVZUQXONC-IARZGTGTSA-N
XLogP9.18
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 11365820
(E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 12989721
2-bromooctoxy-tert-butyl-dimethylsilane
CID 19708690
2-[[tert-butyl(dimethyl)silyl]oxymethyl]dodecanoic acid
CID 25213691
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] tetradecanoate
CID 11015240
(3S)-1-[tert-butyl(dimethyl)silyl]oxydecan-3-ol
CID 125490283
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 11752411
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
1-[tert-butyl(dimethyl)silyl]oxypentan-2-ol
CID 10608878

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol?
The IUPAC name of (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol (CID 10864535) is (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol.
What is the SMILES notation for (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol?
The canonical SMILES for (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol?
The InChIKey is CFDWZYVZUQXONC-IARZGTGTSA-N. The full InChI is InChI=1S/C30H67NO3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)28(34-36(10,11)30(5,6)7)26(31)25-33-35(8,9)29(2,3)4/h26-28,32H,12-25,31H2,1-11H3/t26-,27+,28-/m0/s1.
What are the key properties of (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol?
(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol has a molecular weight of 546.04 g/mol, XLogP of 9.18, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol is sourced from PubChem (CID 10864535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).