(1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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

C46H86O6Si3 — CID 59280786

About (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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 59280786) has the molecular formula C46H86O6Si3 and a molecular weight of 819.45 g/mol. Its IUPAC name is (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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: 59280786
• Molecular Formula: C46H86O6Si3
• Molecular Weight: 819.45 g/mol
• Exact Mass: 818.57
• IUPAC Name: (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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](CCO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C46H86O6Si3/c1-35-27-29-48-39(32-35)25-26-43(52-55(17,18)46(10,11)12)42(47)24-20-23-41(51-54(15,16)45(7,8)9)34-37(3)31-36(2)33-40-22-19-21-38(50-40)28-30-49-53(13,14)44(4,5)6/h19-21,23,25-27,36,38-43,47H,3,22,24,28-34H2,1-2,4-18H3/b23-20+,26-25+/t36-,38-,39+,40-,41?,42-,43+/m0/s1
• InChIKey: GIKBXVAGUHRMTR-YVTNYFQOSA-N
• XLogP: 12.85
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.45
LogP ≤ 5	12.85
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'}

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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 59280786) is (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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](CCO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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 GIKBXVAGUHRMTR-YVTNYFQOSA-N. The full InChI is InChI=1S/C46H86O6Si3/c1-35-27-29-48-39(32-35)25-26-43(52-55(17,18)46(10,11)12)42(47)24-20-23-41(51-54(15,16)45(7,8)9)34-37(3)31-36(2)33-40-22-19-21-38(50-40)28-30-49-53(13,14)44(4,5)6/h19-21,23,25-27,36,38-43,47H,3,22,24,28-34H2,1-2,4-18H3/b23-20+,26-25+/t36-,38-,39+,40-,41?,42-,43+/m0/s1.

What are the key properties of (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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 819.45 g/mol, XLogP of 12.85, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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 59280786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).