(1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol

C48H86O6Si3 — CID 59280827

About (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol

(1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol (PubChem CID 59280827) has the molecular formula C48H86O6Si3 and a molecular weight of 843.47 g/mol. Its IUPAC name is (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol.

Molecular Properties

• Compound Name: (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
• PubChem CID: 59280827
• Molecular Formula: C48H86O6Si3
• Molecular Weight: 843.47 g/mol
• Exact Mass: 842.57
• IUPAC Name: (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
• SMILES: C=C(CC(/C=C/C[C@@H](O)[C@@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C48H86O6Si3/c1-37-30-32-50-41(34-37)28-29-45(54-57(17,18)48(10,11)12)44(49)27-22-26-43(53-56(15,16)47(7,8)9)36-39(3)33-38(2)35-42-25-21-24-40(52-42)23-19-20-31-51-55(13,14)46(4,5)6/h21-22,24,26,28-30,38,40-45,49H,3,23,25,27,31-36H2,1-2,4-18H3/b26-22+,29-28+/t38-,40+,41+,42-,43?,44+,45+/m0/s1
• InChIKey: OGLLQFPHPFNQKJ-IBCWLUCJSA-N
• XLogP: 12.86
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.47
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

The IUPAC name of (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol (CID 59280827) is (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol.

What is the SMILES notation for (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

The canonical SMILES for (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol is C=C(CC(/C=C/C[C@@H](O)[C@@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

The InChIKey is OGLLQFPHPFNQKJ-IBCWLUCJSA-N. The full InChI is InChI=1S/C48H86O6Si3/c1-37-30-32-50-41(34-37)28-29-45(54-57(17,18)48(10,11)12)44(49)27-22-26-43(53-56(15,16)47(7,8)9)36-39(3)33-38(2)35-42-25-21-24-40(52-42)23-19-20-31-51-55(13,14)46(4,5)6/h21-22,24,26,28-30,38,40-45,49H,3,23,25,27,31-36H2,1-2,4-18H3/b26-22+,29-28+/t38-,40+,41+,42-,43?,44+,45+/m0/s1.

What are the key properties of (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

(1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol has a molecular weight of 843.47 g/mol, XLogP of 12.86, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol is sourced from PubChem (CID 59280827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).