[(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate

C51H77O13PSi — CID 11320583

About [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate

[(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate (PubChem CID 11320583) has the molecular formula C51H77O13PSi and a molecular weight of 957.22 g/mol. Its IUPAC name is [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate.

Molecular Properties

• Compound Name: [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
• PubChem CID: 11320583
• Molecular Formula: C51H77O13PSi
• Molecular Weight: 957.22 g/mol
• Exact Mass: 956.49
• IUPAC Name: [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
• SMILES: C=C1C[C@@H](C/C=C/[C@@H](C/C(C)=C\C=O)O[Si](C)(C)C(C)(C)C)O[C@@H](/C=C(\C)C[C@@H](OC(=O)CP(=O)(OCC)OCC)[C@@H](COCc2ccc(OC)c(OC)c2)OCc2ccc(OC)cc2)C1
• InChI: InChI=1S/C51H77O13PSi/c1-14-60-65(54,61-15-2)36-50(53)63-48(49(59-34-40-19-22-42(55-9)23-20-40)35-58-33-41-21-24-46(56-10)47(32-41)57-11)31-39(5)30-45-29-38(4)28-43(62-45)17-16-18-44(27-37(3)25-26-52)64-66(12,13)51(6,7)8/h16,18-26,30,32,43-45,48-49H,4,14-15,17,27-29,31,33-36H2,1-3,5-13H3/b18-16+,37-25-,39-30+/t43-,44+,45-,48-,49-/m1/s1
• InChIKey: UGXWKMUOHCVXFY-KYLXHDLKSA-N
• XLogP: 11.30
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.22
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?

The IUPAC name of [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate (CID 11320583) is [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate.

What is the SMILES notation for [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?

The canonical SMILES for [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate is C=C1C[C@@H](C/C=C/[C@@H](C/C(C)=C\C=O)O[Si](C)(C)C(C)(C)C)O[C@@H](/C=C(\C)C[C@@H](OC(=O)CP(=O)(OCC)OCC)[C@@H](COCc2ccc(OC)c(OC)c2)OCc2ccc(OC)cc2)C1.

What is the InChIKey of [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?

The InChIKey is UGXWKMUOHCVXFY-KYLXHDLKSA-N. The full InChI is InChI=1S/C51H77O13PSi/c1-14-60-65(54,61-15-2)36-50(53)63-48(49(59-34-40-19-22-42(55-9)23-20-40)35-58-33-41-21-24-46(56-10)47(32-41)57-11)31-39(5)30-45-29-38(4)28-43(62-45)17-16-18-44(27-37(3)25-26-52)64-66(12,13)51(6,7)8/h16,18-26,30,32,43-45,48-49H,4,14-15,17,27-29,31,33-36H2,1-3,5-13H3/b18-16+,37-25-,39-30+/t43-,44+,45-,48-,49-/m1/s1.

What are the key properties of [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?

[(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate has a molecular weight of 957.22 g/mol, XLogP of 11.30, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 11320583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).