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

C38H80O7Si3 — CID 135027414

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

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate (PubChem CID 135027414) has the molecular formula C38H80O7Si3 and a molecular weight of 733.31 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate.

Molecular Properties

• Compound Name: [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
• PubChem CID: 135027414
• Molecular Formula: C38H80O7Si3
• Molecular Weight: 733.31 g/mol
• Exact Mass: 732.52
• IUPAC Name: [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
• SMILES: C=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H80O7Si3/c1-21-32(37(14,40)22-2)43-34(39)30(7)31(44-47(19,20)36(11,12)13)26-33(45-48(23-3,24-4)25-5)38(15,41-16)27-29(6)28-42-46(17,18)35(8,9)10/h22,29-33,40H,2,21,23-28H2,1,3-20H3/t29-,30-,31+,32-,33-,37+,38-/m1/s1
• InChIKey: AEXRSMZBBZAMPR-FTYKSMDDSA-N
• XLogP: 10.51
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.31
LogP ≤ 5	10.51
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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate?

The IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate (CID 135027414) is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate.

What is the SMILES notation for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate?

The canonical SMILES for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate is C=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate?

The InChIKey is AEXRSMZBBZAMPR-FTYKSMDDSA-N. The full InChI is InChI=1S/C38H80O7Si3/c1-21-32(37(14,40)22-2)43-34(39)30(7)31(44-47(19,20)36(11,12)13)26-33(45-48(23-3,24-4)25-5)38(15,41-16)27-29(6)28-42-46(17,18)35(8,9)10/h22,29-33,40H,2,21,23-28H2,1,3-20H3/t29-,30-,31+,32-,33-,37+,38-/m1/s1.

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

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate has a molecular weight of 733.31 g/mol, XLogP of 10.51, 22 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)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate is sourced from PubChem (CID 135027414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).