(2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol

C48H80O7Si2 — CID 89311569

About (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol

(2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol (PubChem CID 89311569) has the molecular formula C48H80O7Si2 and a molecular weight of 825.33 g/mol. Its IUPAC name is (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol.

Molecular Properties

• Compound Name: (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
• PubChem CID: 89311569
• Molecular Formula: C48H80O7Si2
• Molecular Weight: 825.33 g/mol
• Exact Mass: 824.54
• IUPAC Name: (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
• SMILES: C=C(CC(O)/C=C/C[C@H](OCc1ccc(OC)cc1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C48H80O7Si2/c1-36-27-29-51-43(33-36)25-26-46(55-57(13,14)48(7,8)9)45(52-35-39-21-23-41(50-10)24-22-39)20-15-17-40(49)32-37(2)31-38(3)34-44-19-16-18-42(54-44)28-30-53-56(11,12)47(4,5)6/h15-18,21-27,38,40,42-46,49H,2,19-20,28-35H2,1,3-14H3/b17-15+,26-25+/t38-,40?,42-,43+,44-,45-,46-/m0/s1
• InChIKey: HIQXGJBGPOURAW-XNPMYHDJSA-N
• XLogP: 12.06
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.33
LogP ≤ 5	12.06
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 (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?

The IUPAC name of (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol (CID 89311569) is (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol.

What is the SMILES notation for (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?

The canonical SMILES for (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol is C=C(CC(O)/C=C/C[C@H](OCc1ccc(OC)cc1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?

The InChIKey is HIQXGJBGPOURAW-XNPMYHDJSA-N. The full InChI is InChI=1S/C48H80O7Si2/c1-36-27-29-51-43(33-36)25-26-46(55-57(13,14)48(7,8)9)45(52-35-39-21-23-41(50-10)24-22-39)20-15-17-40(49)32-37(2)31-38(3)34-44-19-16-18-42(54-44)28-30-53-56(11,12)47(4,5)6/h15-18,21-27,38,40,42-46,49H,2,19-20,28-35H2,1,3-14H3/b17-15+,26-25+/t38-,40?,42-,43+,44-,45-,46-/m0/s1.

What are the key properties of (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?

(2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol has a molecular weight of 825.33 g/mol, XLogP of 12.06, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol is sourced from PubChem (CID 89311569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).