[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate

C34H32F18O16 — CID 91748587

IUPAC[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESC=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C34H32F18O16/c1-6-28(5,9-7-8-11(2)3)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)10-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(12(4)60-20)62-22(53)29(35,36)37/h6,8,12-21H,1,7,9-10H2,2-5H3/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,28?/m0/s1
InChIKeyGMMCRRIKSGFQIA-RPBYIFRLSA-N
MW1038.58 g/mol
LogP6.03
Rot. Bonds15

About [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91748587) has the molecular formula C34H32F18O16 and a molecular weight of 1038.58 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
PubChem CID91748587
Molecular FormulaC34H32F18O16
Molecular Weight1038.58 g/mol
Exact Mass1038.14
IUPAC Name[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESC=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C34H32F18O16/c1-6-28(5,9-7-8-11(2)3)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)10-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(12(4)60-20)62-22(53)29(35,36)37/h6,8,12-21H,1,7,9-10H2,2-5H3/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,28?/m0/s1
InChIKeyGMMCRRIKSGFQIA-RPBYIFRLSA-N
XLogP6.03
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate (CID 91748587) is [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate is C=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is GMMCRRIKSGFQIA-RPBYIFRLSA-N. The full InChI is InChI=1S/C34H32F18O16/c1-6-28(5,9-7-8-11(2)3)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)10-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(12(4)60-20)62-22(53)29(35,36)37/h6,8,12-21H,1,7,9-10H2,2-5H3/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,28?/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 1038.58 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-2-methyl-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91748587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).