5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one

C26H52O3Si2 — CID 10504503

IUPAC5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC[C@]1(C)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si2/c1-20(2)22(27)16-18-26(9)17-14-15-23(29-31(12,13)25(6,7)8)21(26)19-28-30(10,11)24(3,4)5/h21,23H,1,14-19H2,2-13H3/t21-,23-,26+/m1/s1
InChIKeyUJLRGHMJDIGZQJ-HNVPCBRESA-N
MW468.87 g/mol
LogP8.13
Rot. Bonds9

About 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one

5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one (PubChem CID 10504503) has the molecular formula C26H52O3Si2 and a molecular weight of 468.87 g/mol. Its IUPAC name is 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one
PubChem CID10504503
Molecular FormulaC26H52O3Si2
Molecular Weight468.87 g/mol
Exact Mass468.35
IUPAC Name5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC[C@]1(C)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si2/c1-20(2)22(27)16-18-26(9)17-14-15-23(29-31(12,13)25(6,7)8)21(26)19-28-30(10,11)24(3,4)5/h21,23H,1,14-19H2,2-13H3/t21-,23-,26+/m1/s1
InChIKeyUJLRGHMJDIGZQJ-HNVPCBRESA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one (CID 10504503) is 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one is C=C(C)C(=O)CC[C@]1(C)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one?
The InChIKey is UJLRGHMJDIGZQJ-HNVPCBRESA-N. The full InChI is InChI=1S/C26H52O3Si2/c1-20(2)22(27)16-18-26(9)17-14-15-23(29-31(12,13)25(6,7)8)21(26)19-28-30(10,11)24(3,4)5/h21,23H,1,14-19H2,2-13H3/t21-,23-,26+/m1/s1.
What are the key properties of 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one?
5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one has a molecular weight of 468.87 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one is sourced from PubChem (CID 10504503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).