4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one

C25H52O3Si2 — CID 71763738

IUPAC4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one
SMILESCC(=O)CC[C@@H]1C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O3Si2/c1-19(26)15-16-20-24(8,9)21(27-29(11,12)22(2,3)4)17-18-25(20,10)28-30(13,14)23(5,6)7/h20-21H,15-18H2,1-14H3/t20-,21-,25+/m1/s1
InChIKeyLOQQEVWLAVTCML-OTPAQWSUSA-N
MW456.86 g/mol
LogP7.96
Rot. Bonds7

About 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one

4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one (PubChem CID 71763738) has the molecular formula C25H52O3Si2 and a molecular weight of 456.86 g/mol. Its IUPAC name is 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one
PubChem CID71763738
Molecular FormulaC25H52O3Si2
Molecular Weight456.86 g/mol
Exact Mass456.35
IUPAC Name4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one
SMILESCC(=O)CC[C@@H]1C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O3Si2/c1-19(26)15-16-20-24(8,9)21(27-29(11,12)22(2,3)4)17-18-25(20,10)28-30(13,14)23(5,6)7/h20-21H,15-18H2,1-14H3/t20-,21-,25+/m1/s1
InChIKeyLOQQEVWLAVTCML-OTPAQWSUSA-N
XLogP7.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 57.96
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 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one?
The IUPAC name of 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one (CID 71763738) is 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one is CC(=O)CC[C@@H]1C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one?
The InChIKey is LOQQEVWLAVTCML-OTPAQWSUSA-N. The full InChI is InChI=1S/C25H52O3Si2/c1-19(26)15-16-20-24(8,9)21(27-29(11,12)22(2,3)4)17-18-25(20,10)28-30(13,14)23(5,6)7/h20-21H,15-18H2,1-14H3/t20-,21-,25+/m1/s1.
What are the key properties of 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one?
4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one has a molecular weight of 456.86 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,6-trimethylcyclohexyl]butan-2-one is sourced from PubChem (CID 71763738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).