(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one

C20H38O3Si — CID 10450816

About (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one

(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one (PubChem CID 10450816) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one.

Molecular Properties

• Compound Name: (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one
• PubChem CID: 10450816
• Molecular Formula: C20H38O3Si
• Molecular Weight: 354.61 g/mol
• Exact Mass: 354.26
• IUPAC Name: (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one
• SMILES: C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O)C(=C)C
• InChI: InChI=1S/C20H38O3Si/c1-12-14(4)19(23-24(10,11)20(7,8)9)16(6)18(22)15(5)17(21)13(2)3/h15-17,19,21H,2,4,12H2,1,3,5-11H3/t15-,16-,17+,19-/m1/s1
• InChIKey: JZDKSSXWGZIBCR-VXIBKDFQSA-N
• XLogP: 5.12
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.61
LogP ≤ 5	5.12
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 (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one?

The IUPAC name of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one (CID 10450816) is (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one.

What is the SMILES notation for (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one?

The canonical SMILES for (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O)C(=C)C.

What is the InChIKey of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one?

The InChIKey is JZDKSSXWGZIBCR-VXIBKDFQSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-12-14(4)19(23-24(10,11)20(7,8)9)16(6)18(22)15(5)17(21)13(2)3/h15-17,19,21H,2,4,12H2,1,3,5-11H3/t15-,16-,17+,19-/m1/s1.

What are the key properties of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one?

(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one has a molecular weight of 354.61 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one is sourced from PubChem (CID 10450816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).