(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one

C37H76O2Si — CID 88510900

IUPAC(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC(=O)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O2Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-33(2)31-28-25-26-29-32-36(38)34(3)35(4)39-40(8,9)37(5,6)7/h33-35H,10-32H2,1-9H3/t33-,34-,35+/m0/s1
InChIKeyDAHFPZOLRDUUMF-PUPDPRJKSA-N
MW581.10 g/mol
LogP13.23
Rot. Bonds28

About (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one

(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one (PubChem CID 88510900) has the molecular formula C37H76O2Si and a molecular weight of 581.10 g/mol. Its IUPAC name is (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one.

Molecular Properties

Compound Name(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
PubChem CID88510900
Molecular FormulaC37H76O2Si
Molecular Weight581.10 g/mol
Exact Mass580.56
IUPAC Name(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC(=O)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O2Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-33(2)31-28-25-26-29-32-36(38)34(3)35(4)39-40(8,9)37(5,6)7/h33-35H,10-32H2,1-9H3/t33-,34-,35+/m0/s1
InChIKeyDAHFPZOLRDUUMF-PUPDPRJKSA-N
XLogP13.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.10
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one?
The IUPAC name of (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one (CID 88510900) is (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one.
What is the SMILES notation for (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one?
The canonical SMILES for (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one is CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC(=O)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one?
The InChIKey is DAHFPZOLRDUUMF-PUPDPRJKSA-N. The full InChI is InChI=1S/C37H76O2Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-33(2)31-28-25-26-29-32-36(38)34(3)35(4)39-40(8,9)37(5,6)7/h33-35H,10-32H2,1-9H3/t33-,34-,35+/m0/s1.
What are the key properties of (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one?
(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one has a molecular weight of 581.10 g/mol, XLogP of 13.23, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one is sourced from PubChem (CID 88510900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).