(2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one

C18H30O4Si — CID 11024242

IUPAC(2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one
SMILESC#CC[C@H](O[C@H]1C=CC(=O)[C@H](C)O1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-9-10-16(14(3)22-23(7,8)18(4,5)6)21-17-12-11-15(19)13(2)20-17/h1,11-14,16-17H,10H2,2-8H3/t13-,14-,16-,17-/m0/s1
InChIKeyYEQLCKZNHWURNP-OTRWWLKZSA-N
MW338.52 g/mol
LogP3.68
Rot. Bonds6

About (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one

(2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 11024242) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one
PubChem CID11024242
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name(2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one
SMILESC#CC[C@H](O[C@H]1C=CC(=O)[C@H](C)O1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-9-10-16(14(3)22-23(7,8)18(4,5)6)21-17-12-11-15(19)13(2)20-17/h1,11-14,16-17H,10H2,2-8H3/t13-,14-,16-,17-/m0/s1
InChIKeyYEQLCKZNHWURNP-OTRWWLKZSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
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 (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one?
The IUPAC name of (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one (CID 11024242) is (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one is C#CC[C@H](O[C@H]1C=CC(=O)[C@H](C)O1)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one?
The InChIKey is YEQLCKZNHWURNP-OTRWWLKZSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-9-10-16(14(3)22-23(7,8)18(4,5)6)21-17-12-11-15(19)13(2)20-17/h1,11-14,16-17H,10H2,2-8H3/t13-,14-,16-,17-/m0/s1.
What are the key properties of (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one?
(2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 338.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-3-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 11024242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).