[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate

C19H38O3Si — CID 101143952

IUPAC[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H]1CCC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O3Si/c1-15(13-22-23(6,7)19(3,4)5)9-8-10-17-11-12-18(17)14-21-16(2)20/h15,17-18H,8-14H2,1-7H3/t15-,17-,18-/m0/s1
InChIKeyQPMVSVPKZQJRAL-SZMVWBNQSA-N
MW342.60 g/mol
LogP5.40
Rot. Bonds9

About [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate

[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate (PubChem CID 101143952) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate
PubChem CID101143952
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H]1CCC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O3Si/c1-15(13-22-23(6,7)19(3,4)5)9-8-10-17-11-12-18(17)14-21-16(2)20/h15,17-18H,8-14H2,1-7H3/t15-,17-,18-/m0/s1
InChIKeyQPMVSVPKZQJRAL-SZMVWBNQSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.40
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 [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate?
The IUPAC name of [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate (CID 101143952) is [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate?
The canonical SMILES for [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate is CC(=O)OC[C@@H]1CC[C@@H]1CCC[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate?
The InChIKey is QPMVSVPKZQJRAL-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-15(13-22-23(6,7)19(3,4)5)9-8-10-17-11-12-18(17)14-21-16(2)20/h15,17-18H,8-14H2,1-7H3/t15-,17-,18-/m0/s1.
What are the key properties of [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate?
[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate has a molecular weight of 342.60 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate is sourced from PubChem (CID 101143952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).