(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid

C33H66O5Si — CID 67855750

IUPAC(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C33H66O5Si/c1-8-10-12-14-15-16-17-18-19-23-28(37-31-25-21-22-26-36-31)27-30(38-39(6,7)33(3,4)5)29(32(34)35)24-20-13-11-9-2/h28-31H,8-27H2,1-7H3,(H,34,35)/t28-,29+,30+,31?/m1/s1
InChIKeyQYEFTLWXLXQZCF-IJYAIPTFSA-N
MW570.97 g/mol
LogP10.27
Rot. Bonds23

About (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid

(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid (PubChem CID 67855750) has the molecular formula C33H66O5Si and a molecular weight of 570.97 g/mol. Its IUPAC name is (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid
PubChem CID67855750
Molecular FormulaC33H66O5Si
Molecular Weight570.97 g/mol
Exact Mass570.47
IUPAC Name(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C33H66O5Si/c1-8-10-12-14-15-16-17-18-19-23-28(37-31-25-21-22-26-36-31)27-30(38-39(6,7)33(3,4)5)29(32(34)35)24-20-13-11-9-2/h28-31H,8-27H2,1-7H3,(H,34,35)/t28-,29+,30+,31?/m1/s1
InChIKeyQYEFTLWXLXQZCF-IJYAIPTFSA-N
XLogP10.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.97
LogP ≤ 510.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid?
The IUPAC name of (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid (CID 67855750) is (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid.
What is the SMILES notation for (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid?
The canonical SMILES for (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid is CCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC)C(=O)O)OC1CCCCO1.
What is the InChIKey of (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid?
The InChIKey is QYEFTLWXLXQZCF-IJYAIPTFSA-N. The full InChI is InChI=1S/C33H66O5Si/c1-8-10-12-14-15-16-17-18-19-23-28(37-31-25-21-22-26-36-31)27-30(38-39(6,7)33(3,4)5)29(32(34)35)24-20-13-11-9-2/h28-31H,8-27H2,1-7H3,(H,34,35)/t28-,29+,30+,31?/m1/s1.
What are the key properties of (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid?
(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid has a molecular weight of 570.97 g/mol, XLogP of 10.27, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-(oxan-2-yloxy)hexadecanoic acid is sourced from PubChem (CID 67855750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).