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

C46H77F6O10PSi2 — CID 59280811

IUPAC[(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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(/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)O1
InChIInChI=1S/C46H77F6O10PSi2/c1-33-23-25-56-37(27-33)20-21-41(62-65(12,13)44(7,8)9)40(60-42(54)30-63(55,57-31-45(47,48)49)58-32-46(50,51)52)19-15-18-39(61-64(10,11)43(4,5)6)29-35(3)26-34(2)28-38-17-14-16-36(59-38)22-24-53/h14-16,18,20-21,23,34,36-41,53H,3,17,19,22,24-32H2,1-2,4-13H3/b18-15+,21-20+/t34-,36-,37+,38-,39?,40-,41?/m0/s1
InChIKeyAOOYDMWTHRJSGB-BDDYECONSA-N
MW991.25 g/mol
LogP12.73
Rot. Bonds25

About [(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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 59280811) has the molecular formula C46H77F6O10PSi2 and a molecular weight of 991.25 g/mol. Its IUPAC name is [(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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 CID59280811
Molecular FormulaC46H77F6O10PSi2
Molecular Weight991.25 g/mol
Exact Mass990.47
IUPAC Name[(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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(/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)O1
InChIInChI=1S/C46H77F6O10PSi2/c1-33-23-25-56-37(27-33)20-21-41(62-65(12,13)44(7,8)9)40(60-42(54)30-63(55,57-31-45(47,48)49)58-32-46(50,51)52)19-15-18-39(61-64(10,11)43(4,5)6)29-35(3)26-34(2)28-38-17-14-16-36(59-38)22-24-53/h14-16,18,20-21,23,34,36-41,53H,3,17,19,22,24-32H2,1-2,4-13H3/b18-15+,21-20+/t34-,36-,37+,38-,39?,40-,41?/m0/s1
InChIKeyAOOYDMWTHRJSGB-BDDYECONSA-N
XLogP12.73
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.25
LogP ≤ 512.73
H-Bond Donors ≤ 51
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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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 59280811) is [(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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(/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)O1.
What is the InChIKey of [(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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 AOOYDMWTHRJSGB-BDDYECONSA-N. The full InChI is InChI=1S/C46H77F6O10PSi2/c1-33-23-25-56-37(27-33)20-21-41(62-65(12,13)44(7,8)9)40(60-42(54)30-63(55,57-31-45(47,48)49)58-32-46(50,51)52)19-15-18-39(61-64(10,11)43(4,5)6)29-35(3)26-34(2)28-38-17-14-16-36(59-38)22-24-53/h14-16,18,20-21,23,34,36-41,53H,3,17,19,22,24-32H2,1-2,4-13H3/b18-15+,21-20+/t34-,36-,37+,38-,39?,40-,41?/m0/s1.
What are the key properties of [(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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 991.25 g/mol, XLogP of 12.73, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-(2-hydroxyethyl)-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 59280811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).