(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal

C16H32O3Si — CID 57412962

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal
SMILESCC(=O)[C@@H](C[C@@H](CC=O)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-12(2)14(9-10-17)11-15(13(3)18)19-20(7,8)16(4,5)6/h10,12,14-15H,9,11H2,1-8H3/t14-,15-/m1/s1
InChIKeyUKSGOROUNNWVLJ-HUUCEWRRSA-N
MW300.51 g/mol
LogP4.22
Rot. Bonds8

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal (PubChem CID 57412962) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal
PubChem CID57412962
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal
SMILESCC(=O)[C@@H](C[C@@H](CC=O)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-12(2)14(9-10-17)11-15(13(3)18)19-20(7,8)16(4,5)6/h10,12,14-15H,9,11H2,1-8H3/t14-,15-/m1/s1
InChIKeyUKSGOROUNNWVLJ-HUUCEWRRSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal (CID 57412962) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal is CC(=O)[C@@H](C[C@@H](CC=O)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal?
The InChIKey is UKSGOROUNNWVLJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-12(2)14(9-10-17)11-15(13(3)18)19-20(7,8)16(4,5)6/h10,12,14-15H,9,11H2,1-8H3/t14-,15-/m1/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal has a molecular weight of 300.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-propan-2-ylheptanal is sourced from PubChem (CID 57412962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).