(3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one

C24H46O4Si — CID 10502568

About (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one

(3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one (PubChem CID 10502568) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one
• PubChem CID: 10502568
• Molecular Formula: C24H46O4Si
• Molecular Weight: 426.71 g/mol
• Exact Mass: 426.32
• IUPAC Name: (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one
• SMILES: CCCCC[C@H](C/C=C(\C)[C@H]1OC(=O)[C@@H](C)[C@@H](O)C1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H46O4Si/c1-11-12-13-14-19(28-29(9,10)23(4,5)6)16-15-17(2)21-24(7,8)20(25)18(3)22(26)27-21/h15,18-21,25H,11-14,16H2,1-10H3/b17-15+/t18-,19+,20+,21+/m0/s1
• InChIKey: IWVFNHDKJADUMI-BRMMHRSKSA-N
• XLogP: 6.24
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one?

The IUPAC name of (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one (CID 10502568) is (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one.

What is the SMILES notation for (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one?

The canonical SMILES for (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one is CCCCC[C@H](C/C=C(\C)[C@H]1OC(=O)[C@@H](C)[C@@H](O)C1(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one?

The InChIKey is IWVFNHDKJADUMI-BRMMHRSKSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-11-12-13-14-19(28-29(9,10)23(4,5)6)16-15-17(2)21-24(7,8)20(25)18(3)22(26)27-21/h15,18-21,25H,11-14,16H2,1-10H3/b17-15+/t18-,19+,20+,21+/m0/s1.

What are the key properties of (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one?

(3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one has a molecular weight of 426.71 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one is sourced from PubChem (CID 10502568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).