(1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol

C28H44O5Si — CID 59026962

About (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol

(1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol (PubChem CID 59026962) has the molecular formula C28H44O5Si and a molecular weight of 488.74 g/mol. Its IUPAC name is (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol.

Molecular Properties

• Compound Name: (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol
• PubChem CID: 59026962
• Molecular Formula: C28H44O5Si
• Molecular Weight: 488.74 g/mol
• Exact Mass: 488.30
• IUPAC Name: (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol
• SMILES: COc1ccc(CO[C@@H](C/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)cc1
• InChI: InChI=1S/C28H44O5Si/c1-22-17-19-31-25(20-22)15-16-26(29)27(32-21-23-11-13-24(30-5)14-12-23)10-8-9-18-33-34(6,7)28(2,3)4/h8-9,11-17,25-27,29H,10,18-21H2,1-7H3/b9-8+,16-15+/t25-,26+,27+/m1/s1
• InChIKey: FYIPFOLPUSVCPC-FEUPEXDLSA-N
• XLogP: 6.20
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol?

The IUPAC name of (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol (CID 59026962) is (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol.

What is the SMILES notation for (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol?

The canonical SMILES for (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol is COc1ccc(CO[C@@H](C/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)cc1.

What is the InChIKey of (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol?

The InChIKey is FYIPFOLPUSVCPC-FEUPEXDLSA-N. The full InChI is InChI=1S/C28H44O5Si/c1-22-17-19-31-25(20-22)15-16-26(29)27(32-21-23-11-13-24(30-5)14-12-23)10-8-9-18-33-34(6,7)28(2,3)4/h8-9,11-17,25-27,29H,10,18-21H2,1-7H3/b9-8+,16-15+/t25-,26+,27+/m1/s1.

What are the key properties of (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol?

(1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol has a molecular weight of 488.74 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol is sourced from PubChem (CID 59026962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).