(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol

C13H24O2Si — CID 57389168

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol
SMILESC#C[C@@H](C[C@H](O)C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O2Si/c1-8-11(14)10-12(9-2)15-16(6,7)13(3,4)5/h2,8,11-12,14H,1,10H2,3-7H3/t11-,12+/m1/s1
InChIKeyNPQOHGVPGPASFF-NEPJUHHUSA-N
MW240.42 g/mol
LogP2.95
Rot. Bonds5

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol (PubChem CID 57389168) has the molecular formula C13H24O2Si and a molecular weight of 240.42 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol
PubChem CID57389168
Molecular FormulaC13H24O2Si
Molecular Weight240.42 g/mol
Exact Mass240.15
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol
SMILESC#C[C@@H](C[C@H](O)C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O2Si/c1-8-11(14)10-12(9-2)15-16(6,7)13(3,4)5/h2,8,11-12,14H,1,10H2,3-7H3/t11-,12+/m1/s1
InChIKeyNPQOHGVPGPASFF-NEPJUHHUSA-N
XLogP2.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol (CID 57389168) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol is C#C[C@@H](C[C@H](O)C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol?
The InChIKey is NPQOHGVPGPASFF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H24O2Si/c1-8-11(14)10-12(9-2)15-16(6,7)13(3,4)5/h2,8,11-12,14H,1,10H2,3-7H3/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol has a molecular weight of 240.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-6-yn-3-ol is sourced from PubChem (CID 57389168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).