(3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one

C16H34O3Si — CID 12692196

IUPAC(3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one
SMILESC[C@H](C(=O)[C@@H](O[Si](C)(C)C)C(C)(C)C)[C@H](O)C(C)(C)C
InChIInChI=1S/C16H34O3Si/c1-11(13(18)15(2,3)4)12(17)14(16(5,6)7)19-20(8,9)10/h11,13-14,18H,1-10H3/t11-,13+,14-/m1/s1
InChIKeyIUKLNSKAWZCKDV-KWCYVHTRSA-N
MW302.53 g/mol
LogP3.86
Rot. Bonds5

About (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one

(3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one (PubChem CID 12692196) has the molecular formula C16H34O3Si and a molecular weight of 302.53 g/mol. Its IUPAC name is (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one.

Molecular Properties

Compound Name(3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one
PubChem CID12692196
Molecular FormulaC16H34O3Si
Molecular Weight302.53 g/mol
Exact Mass302.23
IUPAC Name(3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one
SMILESC[C@H](C(=O)[C@@H](O[Si](C)(C)C)C(C)(C)C)[C@H](O)C(C)(C)C
InChIInChI=1S/C16H34O3Si/c1-11(13(18)15(2,3)4)12(17)14(16(5,6)7)19-20(8,9)10/h11,13-14,18H,1-10H3/t11-,13+,14-/m1/s1
InChIKeyIUKLNSKAWZCKDV-KWCYVHTRSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one?
The IUPAC name of (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one (CID 12692196) is (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one.
What is the SMILES notation for (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one?
The canonical SMILES for (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one is C[C@H](C(=O)[C@@H](O[Si](C)(C)C)C(C)(C)C)[C@H](O)C(C)(C)C.
What is the InChIKey of (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one?
The InChIKey is IUKLNSKAWZCKDV-KWCYVHTRSA-N. The full InChI is InChI=1S/C16H34O3Si/c1-11(13(18)15(2,3)4)12(17)14(16(5,6)7)19-20(8,9)10/h11,13-14,18H,1-10H3/t11-,13+,14-/m1/s1.
What are the key properties of (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one?
(3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one has a molecular weight of 302.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-6-hydroxy-2,2,5,7,7-pentamethyl-3-trimethylsilyloxyoctan-4-one is sourced from PubChem (CID 12692196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).