[(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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

C52H91F6O10PSi3 — CID 89311570

IUPAC[(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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
SMILESC=C(CC(/C=C/C[C@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[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
InChIInChI=1S/C52H91F6O10PSi3/c1-38-27-29-61-42(32-38)25-26-46(68-72(17,18)50(10,11)12)45(66-47(59)35-69(60,62-36-51(53,54)55)63-37-52(56,57)58)24-20-23-44(67-71(15,16)49(7,8)9)34-40(3)31-39(2)33-43-22-19-21-41(65-43)28-30-64-70(13,14)48(4,5)6/h19-21,23,25-27,39,41-46H,3,22,24,28-37H2,1-2,4-18H3/b23-20+,26-25+/t39-,41-,42+,43-,44?,45-,46+/m0/s1
InChIKeyIQZJQEKPDFEFDI-HKSDCCAYSA-N
MW1105.51 g/mol
LogP15.76
Rot. Bonds27

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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

[(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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (PubChem CID 89311570) has the molecular formula C52H91F6O10PSi3 and a molecular weight of 1105.51 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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.

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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
PubChem CID89311570
Molecular FormulaC52H91F6O10PSi3
Molecular Weight1105.51 g/mol
Exact Mass1104.56
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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
SMILESC=C(CC(/C=C/C[C@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[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
InChIInChI=1S/C52H91F6O10PSi3/c1-38-27-29-61-42(32-38)25-26-46(68-72(17,18)50(10,11)12)45(66-47(59)35-69(60,62-36-51(53,54)55)63-37-52(56,57)58)24-20-23-44(67-71(15,16)49(7,8)9)34-40(3)31-39(2)33-43-22-19-21-41(65-43)28-30-64-70(13,14)48(4,5)6/h19-21,23,25-27,39,41-46H,3,22,24,28-37H2,1-2,4-18H3/b23-20+,26-25+/t39-,41-,42+,43-,44?,45-,46+/m0/s1
InChIKeyIQZJQEKPDFEFDI-HKSDCCAYSA-N
XLogP15.76
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.51
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate with MolForge

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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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (CID 89311570) 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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.
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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is C=C(CC(/C=C/C[C@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The InChIKey is IQZJQEKPDFEFDI-HKSDCCAYSA-N. The full InChI is InChI=1S/C52H91F6O10PSi3/c1-38-27-29-61-42(32-38)25-26-46(68-72(17,18)50(10,11)12)45(66-47(59)35-69(60,62-36-51(53,54)55)63-37-52(56,57)58)24-20-23-44(67-71(15,16)49(7,8)9)34-40(3)31-39(2)33-43-22-19-21-41(65-43)28-30-64-70(13,14)48(4,5)6/h19-21,23,25-27,39,41-46H,3,22,24,28-37H2,1-2,4-18H3/b23-20+,26-25+/t39-,41-,42+,43-,44?,45-,46+/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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
[(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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate has a molecular weight of 1105.51 g/mol, XLogP of 15.76, 27 rotatable bonds, 0 hydrogen bond donors, and 10 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-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is sourced from PubChem (CID 89311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).