[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate

C33H64O7Si2 — CID 54578588

About [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate (PubChem CID 54578588) has the molecular formula C33H64O7Si2 and a molecular weight of 629.04 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate.

Molecular Properties

• Compound Name: [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
• PubChem CID: 54578588
• Molecular Formula: C33H64O7Si2
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.42
• IUPAC Name: [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
• SMILES: C=CC(=O)CC[C@@](C)(OC)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C=C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C33H64O7Si2/c1-16-26(34)22-23-33(12,37-13)29(40-42(19-4,20-5)21-6)24-27(39-41(14,15)31(8,9)10)25(7)30(35)38-28(17-2)32(11,36)18-3/h16,18,25,27-29,36H,1,3,17,19-24H2,2,4-15H3/t25-,27+,28-,29-,32+,33-/m1/s1
• InChIKey: DJUCOXWXFWZGRO-PROLILGCSA-N
• XLogP: 7.99
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

The IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate (CID 54578588) is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate.

What is the SMILES notation for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

The canonical SMILES for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate is C=CC(=O)CC[C@@](C)(OC)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C=C)O[Si](CC)(CC)CC.

What is the InChIKey of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

The InChIKey is DJUCOXWXFWZGRO-PROLILGCSA-N. The full InChI is InChI=1S/C33H64O7Si2/c1-16-26(34)22-23-33(12,37-13)29(40-42(19-4,20-5)21-6)24-27(39-41(14,15)31(8,9)10)25(7)30(35)38-28(17-2)32(11,36)18-3/h16,18,25,27-29,36H,1,3,17,19-24H2,2,4-15H3/t25-,27+,28-,29-,32+,33-/m1/s1.

What are the key properties of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate has a molecular weight of 629.04 g/mol, XLogP of 7.99, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate is sourced from PubChem (CID 54578588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).