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

C28H56O3Si — CID 67854905

IUPAC(4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@H]1CC(=O)O[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H56O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(29)30-27(24-25)31-32(5,6)28(2,3)4/h25,27H,7-24H2,1-6H3/t25-,27-/m0/s1
InChIKeyBURKUHGKNLOPQT-BDYUSTAISA-N
MW468.84 g/mol
LogP9.55
Rot. Bonds18

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

(4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one (PubChem CID 67854905) has the molecular formula C28H56O3Si and a molecular weight of 468.84 g/mol. Its IUPAC name is (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one
PubChem CID67854905
Molecular FormulaC28H56O3Si
Molecular Weight468.84 g/mol
Exact Mass468.40
IUPAC Name(4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@H]1CC(=O)O[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H56O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(29)30-27(24-25)31-32(5,6)28(2,3)4/h25,27H,7-24H2,1-6H3/t25-,27-/m0/s1
InChIKeyBURKUHGKNLOPQT-BDYUSTAISA-N
XLogP9.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
(2-Butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate
CID 135046708
Diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate
CID 135046873
(4S,6S)-6-(4-((tert-butyldimethylsilyl)oxy)butyl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865227
[1-[Hydroxy(dimethyl)silyl]oxy-7-methyloctyl] 7-methyloctanoate
CID 141377721
3-Pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
CID 142613820
3-Pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate
CID 168955555
(6-Ethoxy-6-triethylsilyloxyhexyl) 2-hexyldecanoate
CID 170743259
5-[Tert-butyl(dimethyl)silyl]oxypentyl 2-hexyldecanoate
CID 171051892
(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal
CID 174152339
(2,2-Dimethyloxasilinan-6-yl) octadecanoate
CID 174505601
Ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate
CID 10521413

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one?
The IUPAC name of (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one (CID 67854905) is (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one.
What is the SMILES notation for (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one?
The canonical SMILES for (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one is CCCCCCCCCCCCCCCCC[C@H]1CC(=O)O[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one?
The InChIKey is BURKUHGKNLOPQT-BDYUSTAISA-N. The full InChI is InChI=1S/C28H56O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(29)30-27(24-25)31-32(5,6)28(2,3)4/h25,27H,7-24H2,1-6H3/t25-,27-/m0/s1.
What are the key properties of (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one?
(4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one has a molecular weight of 468.84 g/mol, XLogP of 9.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-heptadecyloxan-2-one is sourced from PubChem (CID 67854905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).