trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one

C18H36O2Si — CID 11109768

IUPACtrans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@@H](C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C18H36O2Si/c1-13(2)18(5,6)21(7,8)20-12-15(4)16-10-9-14(3)11-17(16)19/h13-16H,9-12H2,1-8H3/t14-,15-,16+/m1/s1
InChIKeyOGUMXCARERNUFG-OAGGEKHMSA-N
MW312.57 g/mol
LogP5.29
Rot. Bonds6

About trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one

trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 11109768) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
PubChem CID11109768
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Nametrans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@@H](C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C18H36O2Si/c1-13(2)18(5,6)21(7,8)20-12-15(4)16-10-9-14(3)11-17(16)19/h13-16H,9-12H2,1-8H3/t14-,15-,16+/m1/s1
InChIKeyOGUMXCARERNUFG-OAGGEKHMSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one (CID 11109768) is trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one is CC(C)C(C)(C)[Si](C)(C)OC[C@@H](C)[C@@H]1CC[C@@H](C)CC1=O.
What is the InChIKey of trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is OGUMXCARERNUFG-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H36O2Si/c1-13(2)18(5,6)21(7,8)20-12-15(4)16-10-9-14(3)11-17(16)19/h13-16H,9-12H2,1-8H3/t14-,15-,16+/m1/s1.
What are the key properties of trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 312.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 11109768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).