[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate

C37H77IO7Si3 — CID 54577711

About [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate

[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate (PubChem CID 54577711) has the molecular formula C37H77IO7Si3 and a molecular weight of 845.18 g/mol. Its IUPAC name is [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate.

Molecular Properties

• Compound Name: [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate
• PubChem CID: 54577711
• Molecular Formula: C37H77IO7Si3
• Molecular Weight: 845.18 g/mol
• Exact Mass: 844.40
• IUPAC Name: [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate
• SMILES: CC[C@@H](OC(=O)[C@H](C)[C@H](C[C@@H](OC)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)/C=C/I
• InChI: InChI=1S/C37H77IO7Si3/c1-21-30(36(12,40)24-25-38)43-32(39)28(2)29(44-47(17,18)34(6,7)8)27-31(41-14)37(13,45-48(19,20)35(9,10)11)23-22-26-42-46(15,16)33(3,4)5/h24-25,28-31,40H,21-23,26-27H2,1-20H3/b25-24+/t28-,29+,30-,31-,36+,37-/m1/s1
• InChIKey: HOUYFTJOUNEEOI-HPFOMNJGSA-N
• XLogP: 11.02
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.18
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate?

The IUPAC name of [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate (CID 54577711) is [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate.

What is the SMILES notation for [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate?

The canonical SMILES for [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate is CC[C@@H](OC(=O)[C@H](C)[C@H](C[C@@H](OC)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)/C=C/I.

What is the InChIKey of [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate?

The InChIKey is HOUYFTJOUNEEOI-HPFOMNJGSA-N. The full InChI is InChI=1S/C37H77IO7Si3/c1-21-30(36(12,40)24-25-38)43-32(39)28(2)29(44-47(17,18)34(6,7)8)27-31(41-14)37(13,45-48(19,20)35(9,10)11)23-22-26-42-46(15,16)33(3,4)5/h24-25,28-31,40H,21-23,26-27H2,1-20H3/b25-24+/t28-,29+,30-,31-,36+,37-/m1/s1.

What are the key properties of [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate?

[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate has a molecular weight of 845.18 g/mol, XLogP of 11.02, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate is sourced from PubChem (CID 54577711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).