(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid

C15H28O4Si — CID 134918720

IUPAC(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid
SMILESC[C@@H](C#CC(=O)O)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-11(8-9-13(16)17)14(18)12(2)10-19-20(6,7)15(3,4)5/h11-12,14,18H,10H2,1-7H3,(H,16,17)/t11-,12-,14-/m0/s1
InChIKeyQRSAPGLOOCMOHR-OBJOEFQTSA-N
MW300.47 g/mol
LogP2.73
Rot. Bonds5

About (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid

(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid (PubChem CID 134918720) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid.

Molecular Properties

Compound Name(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid
PubChem CID134918720
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid
SMILESC[C@@H](C#CC(=O)O)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-11(8-9-13(16)17)14(18)12(2)10-19-20(6,7)15(3,4)5/h11-12,14,18H,10H2,1-7H3,(H,16,17)/t11-,12-,14-/m0/s1
InChIKeyQRSAPGLOOCMOHR-OBJOEFQTSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid?
The IUPAC name of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid (CID 134918720) is (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid.
What is the SMILES notation for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid?
The canonical SMILES for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid is C[C@@H](C#CC(=O)O)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid?
The InChIKey is QRSAPGLOOCMOHR-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-11(8-9-13(16)17)14(18)12(2)10-19-20(6,7)15(3,4)5/h11-12,14,18H,10H2,1-7H3,(H,16,17)/t11-,12-,14-/m0/s1.
What are the key properties of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid?
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid has a molecular weight of 300.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynoic acid is sourced from PubChem (CID 134918720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).