[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate

C34H66O7Si2 — CID 135043553

About [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate (PubChem CID 135043553) has the molecular formula C34H66O7Si2 and a molecular weight of 643.07 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate.

Molecular Properties

• Compound Name: [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
• PubChem CID: 135043553
• Molecular Formula: C34H66O7Si2
• Molecular Weight: 643.07 g/mol
• Exact Mass: 642.43
• IUPAC Name: [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
• SMILES: C=CC(=O)[C@H](C)C[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/C34H66O7Si2/c1-17-27(35)25(7)24-34(13,38-14)30(41-43(20-4,21-5)22-6)23-28(40-42(15,16)32(9,10)11)26(8)31(36)39-29(18-2)33(12,37)19-3/h17,19,25-26,28-30,37H,1,3,18,20-24H2,2,4-16H3/t25-,26-,28+,29-,30-,33+,34-/m1/s1
• InChIKey: VSLBSRVXKLTSQW-VXWQITRKSA-N
• XLogP: 8.24
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.07
LogP ≤ 5	8.24
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,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

The IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate (CID 135043553) is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-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,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

The canonical SMILES for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate is C=CC(=O)[C@H](C)C[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,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

The InChIKey is VSLBSRVXKLTSQW-VXWQITRKSA-N. The full InChI is InChI=1S/C34H66O7Si2/c1-17-27(35)25(7)24-34(13,38-14)30(41-43(20-4,21-5)22-6)23-28(40-42(15,16)32(9,10)11)26(8)31(36)39-29(18-2)33(12,37)19-3/h17,19,25-26,28-30,37H,1,3,18,20-24H2,2,4-16H3/t25-,26-,28+,29-,30-,33+,34-/m1/s1.

What are the key properties of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate has a molecular weight of 643.07 g/mol, XLogP of 8.24, 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,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,8-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate is sourced from PubChem (CID 135043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).