[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate

C34H49F3O8SSi — CID 10604786

IUPAC[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H](CCCOCc3ccccc3)C[C@H](OCc3ccccc3)[C@@H]2O[C@]1(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C34H49F3O8SSi/c1-5-47(6-2,7-3)45-31-22-30-32(44-33(31,4)25-42-46(38,39)34(35,36)37)29(41-24-27-17-12-9-13-18-27)21-28(43-30)19-14-20-40-23-26-15-10-8-11-16-26/h8-13,15-18,28-32H,5-7,14,19-25H2,1-4H3/t28-,29+,30-,31+,32+,33-/m1/s1
InChIKeyOZTWIGBZCBOMPP-VZKXKASWSA-N
MW702.91 g/mol
LogP7.53
Rot. Bonds17

About [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate

[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate (PubChem CID 10604786) has the molecular formula C34H49F3O8SSi and a molecular weight of 702.91 g/mol. Its IUPAC name is [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate
PubChem CID10604786
Molecular FormulaC34H49F3O8SSi
Molecular Weight702.91 g/mol
Exact Mass702.29
IUPAC Name[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H](CCCOCc3ccccc3)C[C@H](OCc3ccccc3)[C@@H]2O[C@]1(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C34H49F3O8SSi/c1-5-47(6-2,7-3)45-31-22-30-32(44-33(31,4)25-42-46(38,39)34(35,36)37)29(41-24-27-17-12-9-13-18-27)21-28(43-30)19-14-20-40-23-26-15-10-8-11-16-26/h8-13,15-18,28-32H,5-7,14,19-25H2,1-4H3/t28-,29+,30-,31+,32+,33-/m1/s1
InChIKeyOZTWIGBZCBOMPP-VZKXKASWSA-N
XLogP7.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

tert-butyl-[[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-3,5,10,24,26-pentamethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-10-yl]oxy]-dimethylsilane
CID 44318552
[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate
CID 132933345
[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 134865331
[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028621
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028622
[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate
CID 146163499
[(2R,3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,5-tris(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173746405
[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,5-tris(phenylmethoxy)hexoxy]-4-hydroxy-2,3,5-tris(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173746409
[(2R,3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrakis(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173746415
[(3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845393
[(2S,5S)-6-[(3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(phenylmethoxy)hexoxy]-2,5-bis(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845403
[(3R,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845406

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate (CID 10604786) is [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate is CC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H](CCCOCc3ccccc3)C[C@H](OCc3ccccc3)[C@@H]2O[C@]1(C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is OZTWIGBZCBOMPP-VZKXKASWSA-N. The full InChI is InChI=1S/C34H49F3O8SSi/c1-5-47(6-2,7-3)45-31-22-30-32(44-33(31,4)25-42-46(38,39)34(35,36)37)29(41-24-27-17-12-9-13-18-27)21-28(43-30)19-14-20-40-23-26-15-10-8-11-16-26/h8-13,15-18,28-32H,5-7,14,19-25H2,1-4H3/t28-,29+,30-,31+,32+,33-/m1/s1.
What are the key properties of [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate?
[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 702.91 g/mol, XLogP of 7.53, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10604786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).