6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one

C24H42O5Si — CID 11004668

IUPAC6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one
SMILESC[C@@H]1C(=O)CCC(C)(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)C1(O)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C24H42O5Si/c1-16-17(22(5,6)13-11-18(16)25)15-20(28-30(9,10)21(2,3)4)24(27)14-12-19(26)23(7,8)29-24/h12,14,16-17,20,27H,11,13,15H2,1-10H3/t16-,17-,20?,24?/m0/s1
InChIKeyMQPCOVPTMOHPHZ-LYNMMZOZSA-N
MW438.68 g/mol
LogP5.03
Rot. Bonds5

About 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one

6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one (PubChem CID 11004668) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one.

Molecular Properties

Compound Name6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one
PubChem CID11004668
Molecular FormulaC24H42O5Si
Molecular Weight438.68 g/mol
Exact Mass438.28
IUPAC Name6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one
SMILESC[C@@H]1C(=O)CCC(C)(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)C1(O)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C24H42O5Si/c1-16-17(22(5,6)13-11-18(16)25)15-20(28-30(9,10)21(2,3)4)24(27)14-12-19(26)23(7,8)29-24/h12,14,16-17,20,27H,11,13,15H2,1-10H3/t16-,17-,20?,24?/m0/s1
InChIKeyMQPCOVPTMOHPHZ-LYNMMZOZSA-N
XLogP5.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one?
The IUPAC name of 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one (CID 11004668) is 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one.
What is the SMILES notation for 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one?
The canonical SMILES for 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one is C[C@@H]1C(=O)CCC(C)(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)C1(O)C=CC(=O)C(C)(C)O1.
What is the InChIKey of 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one?
The InChIKey is MQPCOVPTMOHPHZ-LYNMMZOZSA-N. The full InChI is InChI=1S/C24H42O5Si/c1-16-17(22(5,6)13-11-18(16)25)15-20(28-30(9,10)21(2,3)4)24(27)14-12-19(26)23(7,8)29-24/h12,14,16-17,20,27H,11,13,15H2,1-10H3/t16-,17-,20?,24?/m0/s1.
What are the key properties of 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one?
6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one has a molecular weight of 438.68 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one is sourced from PubChem (CID 11004668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).