[(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

C35H45F6INO11P — CID 91512504

IUPAC[(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
SMILESC=C1C[C@H](C[C@@H]2CCO[C@H](c3coc(C=CC[C@H]4O[C@@H](C(C)=CI)[C@H](C)[C@@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[C@H]4C)n3)O2)O[C@@H](CC=O)C1
InChIInChI=1S/C35H45F6INO11P/c1-20-12-24(8-10-44)51-26(13-20)14-25-9-11-47-33(52-25)27-16-48-29(43-27)7-5-6-28-22(3)32(23(4)31(53-28)21(2)15-42)54-30(45)17-55(46,49-18-34(36,37)38)50-19-35(39,40)41/h5,7,10,15-16,22-26,28,31-33H,1,6,8-9,11-14,17-19H2,2-4H3/t22-,23-,24-,25-,26+,28+,31-,32-,33-/m0/s1
InChIKeyXDZMGMNTCCBCRM-FAJCFKRMSA-N
MW927.61 g/mol
LogP8.61
Rot. Bonds16

About [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

[(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (PubChem CID 91512504) has the molecular formula C35H45F6INO11P and a molecular weight of 927.61 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
PubChem CID91512504
Molecular FormulaC35H45F6INO11P
Molecular Weight927.61 g/mol
Exact Mass927.17
IUPAC Name[(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
SMILESC=C1C[C@H](C[C@@H]2CCO[C@H](c3coc(C=CC[C@H]4O[C@@H](C(C)=CI)[C@H](C)[C@@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[C@H]4C)n3)O2)O[C@@H](CC=O)C1
InChIInChI=1S/C35H45F6INO11P/c1-20-12-24(8-10-44)51-26(13-20)14-25-9-11-47-33(52-25)27-16-48-29(43-27)7-5-6-28-22(3)32(23(4)31(53-28)21(2)15-42)54-30(45)17-55(46,49-18-34(36,37)38)50-19-35(39,40)41/h5,7,10,15-16,22-26,28,31-33H,1,6,8-9,11-14,17-19H2,2-4H3/t22-,23-,24-,25-,26+,28+,31-,32-,33-/m0/s1
InChIKeyXDZMGMNTCCBCRM-FAJCFKRMSA-N
XLogP8.61
TPSA141.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.61
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-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 [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (CID 91512504) is [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is C=C1C[C@H](C[C@@H]2CCO[C@H](c3coc(C=CC[C@H]4O[C@@H](C(C)=CI)[C@H](C)[C@@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[C@H]4C)n3)O2)O[C@@H](CC=O)C1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The InChIKey is XDZMGMNTCCBCRM-FAJCFKRMSA-N. The full InChI is InChI=1S/C35H45F6INO11P/c1-20-12-24(8-10-44)51-26(13-20)14-25-9-11-47-33(52-25)27-16-48-29(43-27)7-5-6-28-22(3)32(23(4)31(53-28)21(2)15-42)54-30(45)17-55(46,49-18-34(36,37)38)50-19-35(39,40)41/h5,7,10,15-16,22-26,28,31-33H,1,6,8-9,11-14,17-19H2,2-4H3/t22-,23-,24-,25-,26+,28+,31-,32-,33-/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
[(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate has a molecular weight of 927.61 g/mol, XLogP of 8.61, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-(1-iodoprop-1-en-2-yl)-3,5-dimethyl-6-[3-[4-[(2S,4S)-4-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]-1,3-dioxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]oxan-4-yl] 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is sourced from PubChem (CID 91512504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).