(3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol

C18H34O4Si — CID 11325348

IUPAC(3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@H](O)C=C
InChIInChI=1S/C18H34O4Si/c1-8-12-16(20)17(15(19)9-2)21-13-10-11-14-22-23(6,7)18(3,4)5/h1,9,15-17,19-20H,2,10-14H2,3-7H3/t15-,16-,17-/m1/s1
InChIKeyPRFAVNYDXCAGEL-BRWVUGGUSA-N
MW342.55 g/mol
LogP3.10
Rot. Bonds11

About (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol

(3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol (PubChem CID 11325348) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol.

Molecular Properties

Compound Name(3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol
PubChem CID11325348
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@H](O)C=C
InChIInChI=1S/C18H34O4Si/c1-8-12-16(20)17(15(19)9-2)21-13-10-11-14-22-23(6,7)18(3,4)5/h1,9,15-17,19-20H,2,10-14H2,3-7H3/t15-,16-,17-/m1/s1
InChIKeyPRFAVNYDXCAGEL-BRWVUGGUSA-N
XLogP3.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol?
The IUPAC name of (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol (CID 11325348) is (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol.
What is the SMILES notation for (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol?
The canonical SMILES for (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol is C#CC[C@@H](O)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@H](O)C=C.
What is the InChIKey of (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol?
The InChIKey is PRFAVNYDXCAGEL-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-8-12-16(20)17(15(19)9-2)21-13-10-11-14-22-23(6,7)18(3,4)5/h1,9,15-17,19-20H,2,10-14H2,3-7H3/t15-,16-,17-/m1/s1.
What are the key properties of (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol?
(3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol has a molecular weight of 342.55 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]oct-1-en-7-yne-3,5-diol is sourced from PubChem (CID 11325348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).