(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

C26H48O3Si — CID 102160302

About (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (PubChem CID 102160302) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.

Molecular Properties

• Compound Name: (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
• PubChem CID: 102160302
• Molecular Formula: C26H48O3Si
• Molecular Weight: 436.75 g/mol
• Exact Mass: 436.34
• IUPAC Name: (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
• SMILES: C/C(=C\CO)CC/C=C(\C)[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/C26H48O3Si/c1-18(2)22-15-14-20(4)24(28)23(22)25(29-30(9,10)26(6,7)8)21(5)13-11-12-19(3)16-17-27/h13,16,18,20,22-23,25,27H,11-12,14-15,17H2,1-10H3/b19-16+,21-13+/t20-,22+,23+,25-/m0/s1
• InChIKey: NQINRXJONHUAPE-ZKOBHARESA-N
• XLogP: 6.93
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.75
LogP ≤ 5	6.93
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,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

The IUPAC name of (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (CID 102160302) is (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.

What is the SMILES notation for (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

The canonical SMILES for (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is C/C(=C\CO)CC/C=C(\C)[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,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

The InChIKey is NQINRXJONHUAPE-ZKOBHARESA-N. The full InChI is InChI=1S/C26H48O3Si/c1-18(2)22-15-14-20(4)24(28)23(22)25(29-30(9,10)26(6,7)8)21(5)13-11-12-19(3)16-17-27/h13,16,18,20,22-23,25,27H,11-12,14-15,17H2,1-10H3/b19-16+,21-13+/t20-,22+,23+,25-/m0/s1.

What are the key properties of (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one has a molecular weight of 436.75 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 102160302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).