(2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

C21H40O3Si — CID 139037991

About (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

(2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (PubChem CID 139037991) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.

Molecular Properties

• Compound Name: (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
• PubChem CID: 139037991
• Molecular Formula: C21H40O3Si
• Molecular Weight: 368.63 g/mol
• Exact Mass: 368.27
• IUPAC Name: (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
• SMILES: C/C(=C\CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@H](C)CC[C@@H]1C(C)C
• InChI: InChI=1S/C21H40O3Si/c1-14(2)17-11-10-15(3)19(23)18(17)20(16(4)12-13-22)24-25(8,9)21(5,6)7/h12,14-15,17-18,20,22H,10-11,13H2,1-9H3/b16-12+/t15-,17-,18-,20+/m1/s1
• InChIKey: LDTAEOMGAQMQNU-WQANQSPXSA-N
• XLogP: 5.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

The IUPAC name of (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (CID 139037991) is (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.

What is the SMILES notation for (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

The canonical SMILES for (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is C/C(=C\CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@H](C)CC[C@@H]1C(C)C.

What is the InChIKey of (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

The InChIKey is LDTAEOMGAQMQNU-WQANQSPXSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-14(2)17-11-10-15(3)19(23)18(17)20(16(4)12-13-22)24-25(8,9)21(5,6)7/h12,14-15,17-18,20,22H,10-11,13H2,1-9H3/b16-12+/t15-,17-,18-,20+/m1/s1.

What are the key properties of (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

(2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one has a molecular weight of 368.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 139037991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).