[(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

C46H75F6O10PSi2 — CID 91048606

About [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

[(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (PubChem CID 91048606) has the molecular formula C46H75F6O10PSi2 and a molecular weight of 989.23 g/mol. Its IUPAC name is [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.

Molecular Properties

• Compound Name: [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• PubChem CID: 91048606
• Molecular Formula: C46H75F6O10PSi2
• Molecular Weight: 989.23 g/mol
• Exact Mass: 988.45
• IUPAC Name: [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• SMILES: C=C(CC(C=CC[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](CC=O)O1
• InChI: InChI=1S/C46H75F6O10PSi2/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/h14-16,18,20-21,23-24,34,36-41H,3,17,19,22,25-32H2,1-2,4-13H3/t34-,36-,37+,38-,39?,40-,41?/m0/s1
• InChIKey: REHSMCYUOHTARQ-NGIKJECASA-N
• XLogP: 12.93
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.23
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?

The IUPAC name of [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (CID 91048606) is [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.

What is the SMILES notation for [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?

The canonical SMILES for [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is C=C(CC(C=CC[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](CC=O)O1.

What is the InChIKey of [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?

The InChIKey is REHSMCYUOHTARQ-NGIKJECASA-N. The full InChI is InChI=1S/C46H75F6O10PSi2/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/h14-16,18,20-21,23-24,34,36-41H,3,17,19,22,25-32H2,1-2,4-13H3/t34-,36-,37+,38-,39?,40-,41?/m0/s1.

What are the key properties of [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?

[(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate has a molecular weight of 989.23 g/mol, XLogP of 12.93, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidene-13-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is sourced from PubChem (CID 91048606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).