(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one

C16H32O3Si — CID 159086774

IUPAC(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
SMILESCCC[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C16H32O3Si/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6/h11-14H,9-10H2,1-8H3/t11-,12-,13+,14-/m1/s1
InChIKeyPNUAJKCKQTVINQ-YIYPIFLZSA-N
MW300.52 g/mol
LogP4.37
Rot. Bonds4

About (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one

(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one (PubChem CID 159086774) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one.

Molecular Properties

Compound Name(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
PubChem CID159086774
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Name(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
SMILESCCC[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C16H32O3Si/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6/h11-14H,9-10H2,1-8H3/t11-,12-,13+,14-/m1/s1
InChIKeyPNUAJKCKQTVINQ-YIYPIFLZSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
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 (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one?
The IUPAC name of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one (CID 159086774) is (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one.
What is the SMILES notation for (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one?
The canonical SMILES for (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one is CCC[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one?
The InChIKey is PNUAJKCKQTVINQ-YIYPIFLZSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6/h11-14H,9-10H2,1-8H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one?
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one has a molecular weight of 300.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one is sourced from PubChem (CID 159086774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).