cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one

C23H46O4Si — CID 11429915

About cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one

cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one (PubChem CID 11429915) has the molecular formula C23H46O4Si and a molecular weight of 414.70 g/mol. Its IUPAC name is cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one.

Molecular Properties

• Compound Name: cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one
• PubChem CID: 11429915
• Molecular Formula: C23H46O4Si
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.32
• IUPAC Name: cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one
• SMILES: CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@@H](CC(O)C(C)(C)O)CCC1(C)C
• InChI: InChI=1S/C23H46O4Si/c1-15(2)20(27-28(10,11)21(3,4)5)18-19(25)16(12-13-22(18,6)7)14-17(24)23(8,9)26/h15-18,20,24,26H,12-14H2,1-11H3/t16-,17?,18+,20-/m1/s1
• InChIKey: MTTLKQWRUZNIOC-VUMITEIJSA-N
• XLogP: 5.18
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one?

The IUPAC name of cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one (CID 11429915) is cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one.

What is the SMILES notation for cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one?

The canonical SMILES for cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@@H](CC(O)C(C)(C)O)CCC1(C)C.

What is the InChIKey of cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one?

The InChIKey is MTTLKQWRUZNIOC-VUMITEIJSA-N. The full InChI is InChI=1S/C23H46O4Si/c1-15(2)20(27-28(10,11)21(3,4)5)18-19(25)16(12-13-22(18,6)7)14-17(24)23(8,9)26/h15-18,20,24,26H,12-14H2,1-11H3/t16-,17?,18+,20-/m1/s1.

What are the key properties of cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one?

cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one has a molecular weight of 414.70 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 11429915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).