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

C33H30F18O16 — CID 91750399

IUPAC[(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OCC(COC(=O)C(F)(F)F)(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/C33H30F18O16/c1-12(2)5-4-6-13(3)7-8-58-19-17(65-24(55)31(43,44)45)16(64-23(54)30(40,41)42)15(63-22(53)29(37,38)39)14(62-19)9-59-20-18(66-25(56)32(46,47)48)27(10-60-20,67-26(57)33(49,50)51)11-61-21(52)28(34,35)36/h5,7,14-20H,4,6,8-11H2,1-3H3/b13-7-/t14-,15-,16+,17-,18+,19-,20-,27?/m1/s1
InChIKeyJDKOMIBOSXQNFU-BRNCNBBNSA-N
MW1024.55 g/mol
LogP5.64
Rot. Bonds16

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

[(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91750399) has the molecular formula C33H30F18O16 and a molecular weight of 1024.55 g/mol. Its IUPAC name is [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91750399
Molecular FormulaC33H30F18O16
Molecular Weight1024.55 g/mol
Exact Mass1024.12
IUPAC Name[(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OCC(COC(=O)C(F)(F)F)(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/C33H30F18O16/c1-12(2)5-4-6-13(3)7-8-58-19-17(65-24(55)31(43,44)45)16(64-23(54)30(40,41)42)15(63-22(53)29(37,38)39)14(62-19)9-59-20-18(66-25(56)32(46,47)48)27(10-60-20,67-26(57)33(49,50)51)11-61-21(52)28(34,35)36/h5,7,14-20H,4,6,8-11H2,1-3H3/b13-7-/t14-,15-,16+,17-,18+,19-,20-,27?/m1/s1
InChIKeyJDKOMIBOSXQNFU-BRNCNBBNSA-N
XLogP5.64
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.55
LogP ≤ 55.64
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 [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate (CID 91750399) is [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate is CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OCC(COC(=O)C(F)(F)F)(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 [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is JDKOMIBOSXQNFU-BRNCNBBNSA-N. The full InChI is InChI=1S/C33H30F18O16/c1-12(2)5-4-6-13(3)7-8-58-19-17(65-24(55)31(43,44)45)16(64-23(54)30(40,41)42)15(63-22(53)29(37,38)39)14(62-19)9-59-20-18(66-25(56)32(46,47)48)27(10-60-20,67-26(57)33(49,50)51)11-61-21(52)28(34,35)36/h5,7,14-20H,4,6,8-11H2,1-3H3/b13-7-/t14-,15-,16+,17-,18+,19-,20-,27?/m1/s1.
What are the key properties of [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
[(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1024.55 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91750399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).