[(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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

C38H55F6O12P — CID 11158731

About [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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

[(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 11158731) has the molecular formula C38H55F6O12P and a molecular weight of 848.81 g/mol. Its IUPAC name is [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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: [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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: 11158731
• Molecular Formula: C38H55F6O12P
• Molecular Weight: 848.81 g/mol
• Exact Mass: 848.33
• IUPAC Name: [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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(C[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1)C[C@@H](/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)OCOC)OCOC
• InChI: InChI=1S/C38H55F6O12P/c1-27-15-17-50-32(19-27)12-13-34(52-26-49-5)35(56-36(46)22-57(47,53-23-37(39,40)41)54-24-38(42,43)44)11-7-9-31(51-25-48-4)20-28(2)18-29(3)21-33-10-6-8-30(55-33)14-16-45/h6-9,12-13,15-16,29-35H,2,10-11,14,17-26H2,1,3-5H3/b9-7+,13-12+/t29-,30-,31+,32+,33-,34-,35-/m0/s1
• InChIKey: SPSPGZNILAXKID-KTDCYLAGSA-N
• XLogP: 8.13
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.81
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 11158731) is [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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(C[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1)C[C@@H](/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)OCOC)OCOC.

What is the InChIKey of [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 SPSPGZNILAXKID-KTDCYLAGSA-N. The full InChI is InChI=1S/C38H55F6O12P/c1-27-15-17-50-32(19-27)12-13-34(52-26-49-5)35(56-36(46)22-57(47,53-23-37(39,40)41)54-24-38(42,43)44)11-7-9-31(51-25-48-4)20-28(2)18-29(3)21-33-10-6-8-30(55-33)14-16-45/h6-9,12-13,15-16,29-35H,2,10-11,14,17-26H2,1,3-5H3/b9-7+,13-12+/t29-,30-,31+,32+,33-,34-,35-/m0/s1.

What are the key properties of [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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?

[(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 848.81 g/mol, XLogP of 8.13, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3S,4S,6E,8S,12S)-3,8-bis(methoxymethoxy)-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 11158731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).