(3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol

C26H56O3Si — CID 58962238

IUPAC(3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)25(28)23(2)21-22-29-30(6,7)26(3,4)5/h23-25,27-28H,8-22H2,1-7H3/t23-,24+,25-/m0/s1
InChIKeyPXKIJKIKVYOZEO-GVAUOCQISA-N
MW444.82 g/mol
LogP7.85
Rot. Bonds19

About (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol

(3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol (PubChem CID 58962238) has the molecular formula C26H56O3Si and a molecular weight of 444.82 g/mol. Its IUPAC name is (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol.

Molecular Properties

Compound Name(3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol
PubChem CID58962238
Molecular FormulaC26H56O3Si
Molecular Weight444.82 g/mol
Exact Mass444.40
IUPAC Name(3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)25(28)23(2)21-22-29-30(6,7)26(3,4)5/h23-25,27-28H,8-22H2,1-7H3/t23-,24+,25-/m0/s1
InChIKeyPXKIJKIKVYOZEO-GVAUOCQISA-N
XLogP7.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.82
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol?
The IUPAC name of (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol (CID 58962238) is (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol.
What is the SMILES notation for (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol?
The canonical SMILES for (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol?
The InChIKey is PXKIJKIKVYOZEO-GVAUOCQISA-N. The full InChI is InChI=1S/C26H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)25(28)23(2)21-22-29-30(6,7)26(3,4)5/h23-25,27-28H,8-22H2,1-7H3/t23-,24+,25-/m0/s1.
What are the key properties of (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol?
(3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol has a molecular weight of 444.82 g/mol, XLogP of 7.85, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnonadecane-4,5-diol is sourced from PubChem (CID 58962238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).