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

C31H61IO7Si2 — CID 54577713

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

[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate (PubChem CID 54577713) has the molecular formula C31H61IO7Si2 and a molecular weight of 728.90 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-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate.

Molecular Properties

• Compound Name: [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate
• PubChem CID: 54577713
• Molecular Formula: C31H61IO7Si2
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.30
• IUPAC Name: [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate
• SMILES: CC[C@@H](OC(=O)[C@H](C)[C@H](C[C@@H](OC)[C@@](C)(CCC=O)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/C31H61IO7Si2/c1-16-25(30(9,35)19-20-32)37-27(34)23(2)24(38-40(12,13)28(3,4)5)22-26(36-11)31(10,18-17-21-33)39-41(14,15)29(6,7)8/h19-21,23-26,35H,16-18,22H2,1-15H3/b20-19+/t23-,24+,25-,26-,30+,31-/m1/s1
• InChIKey: CJSZCFPNTSSLQX-YNMWXLFPSA-N
• XLogP: 8.20
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate?

The IUPAC name of [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate (CID 54577713) is [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate.

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-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate?

The canonical SMILES for [(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate is CC[C@@H](OC(=O)[C@H](C)[C@H](C[C@@H](OC)[C@@](C)(CCC=O)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-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate?

The InChIKey is CJSZCFPNTSSLQX-YNMWXLFPSA-N. The full InChI is InChI=1S/C31H61IO7Si2/c1-16-25(30(9,35)19-20-32)37-27(34)23(2)24(38-40(12,13)28(3,4)5)22-26(36-11)31(10,18-17-21-33)39-41(14,15)29(6,7)8/h19-21,23-26,35H,16-18,22H2,1-15H3/b20-19+/t23-,24+,25-,26-,30+,31-/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-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate?

[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate has a molecular weight of 728.90 g/mol, XLogP of 8.20, 17 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-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate is sourced from PubChem (CID 54577713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).