[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate

C52H91F6O8PSi3 — CID 86640904

About [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate

[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate (PubChem CID 86640904) has the molecular formula C52H91F6O8PSi3 and a molecular weight of 1073.51 g/mol. Its IUPAC name is [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate.

Molecular Properties

• Compound Name: [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate
• PubChem CID: 86640904
• Molecular Formula: C52H91F6O8PSi3
• Molecular Weight: 1073.51 g/mol
• Exact Mass: 1072.57
• IUPAC Name: [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate
• SMILES: C=C(CC(C)CC1CC=CC(CCO[Si](C)(C)C(C)(C)C)O1)CC(C=CCC(OC(=O)CP(=O)(CC(F)(F)F)CC(F)(F)F)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C52H91F6O8PSi3/c1-38-27-29-61-42(32-38)25-26-46(66-70(17,18)50(10,11)12)45(64-47(59)35-67(60,36-51(53,54)55)37-52(56,57)58)24-20-23-44(65-69(15,16)49(7,8)9)34-40(3)31-39(2)33-43-22-19-21-41(63-43)28-30-62-68(13,14)48(4,5)6/h19-21,23,25-27,39,41-46H,3,22,24,28-37H2,1-2,4-18H3
• InChIKey: RQUSITRYIQBHQE-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.51
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

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

The IUPAC name of [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate (CID 86640904) is [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate.

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

The canonical SMILES for [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate is C=C(CC(C)CC1CC=CC(CCO[Si](C)(C)C(C)(C)C)O1)CC(C=CCC(OC(=O)CP(=O)(CC(F)(F)F)CC(F)(F)F)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate?

The InChIKey is RQUSITRYIQBHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H91F6O8PSi3/c1-38-27-29-61-42(32-38)25-26-46(66-70(17,18)50(10,11)12)45(64-47(59)35-67(60,36-51(53,54)55)37-52(56,57)58)24-20-23-44(65-69(15,16)49(7,8)9)34-40(3)31-39(2)33-43-22-19-21-41(63-43)28-30-62-68(13,14)48(4,5)6/h19-21,23,25-27,39,41-46H,3,22,24,28-37H2,1-2,4-18H3.

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

[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate has a molecular weight of 1073.51 g/mol, XLogP of 15.89, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate is sourced from PubChem (CID 86640904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).