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

C17H32O4Si — CID 10336646

IUPAC[(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-13(10-9-11-20-15(3)18)16(19)14(2)12-21-22(7,8)17(4,5)6/h13-14,16,19H,11-12H2,1-8H3/t13-,14-,16-/m0/s1
InChIKeySCWLDUJPCWFDAF-DZKIICNBSA-N
MW328.53 g/mol
LogP3.21
Rot. Bonds6

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

[(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate (PubChem CID 10336646) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is [(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate.

Molecular Properties

Compound Name[(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate
PubChem CID10336646
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name[(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-13(10-9-11-20-15(3)18)16(19)14(2)12-21-22(7,8)17(4,5)6/h13-14,16,19H,11-12H2,1-8H3/t13-,14-,16-/m0/s1
InChIKeySCWLDUJPCWFDAF-DZKIICNBSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ynyl] acetate?
The IUPAC name of [(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate (CID 10336646) is [(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate.
What is the SMILES notation for [(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate?
The canonical SMILES for [(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate is CC(=O)OCC#C[C@H](C)[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-ynyl] acetate?
The InChIKey is SCWLDUJPCWFDAF-DZKIICNBSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-13(10-9-11-20-15(3)18)16(19)14(2)12-21-22(7,8)17(4,5)6/h13-14,16,19H,11-12H2,1-8H3/t13-,14-,16-/m0/s1.
What are the key properties of [(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate?
[(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] acetate has a molecular weight of 328.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-ynyl] acetate is sourced from PubChem (CID 10336646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).