[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate

C28H40F6O11 — CID 87913822

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCOC(F)(F)C(F)(F)/C(F)=C(/F)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40F6O11/c1-6-7-8-9-10-11-12-13-14-40-28(33,34)27(31,32)24(29)25(30)45-26-23(43-19(5)38)22(42-18(4)37)21(41-17(3)36)20(44-26)15-39-16(2)35/h20-23,26H,6-15H2,1-5H3/b25-24+/t20-,21+,22+,23-,26+/m1/s1
InChIKeyLAKNBOQURUEAED-ISYDBNBKSA-N
MW666.60 g/mol
LogP5.58
Rot. Bonds19

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate (PubChem CID 87913822) has the molecular formula C28H40F6O11 and a molecular weight of 666.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate
PubChem CID87913822
Molecular FormulaC28H40F6O11
Molecular Weight666.60 g/mol
Exact Mass666.25
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCOC(F)(F)C(F)(F)/C(F)=C(/F)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40F6O11/c1-6-7-8-9-10-11-12-13-14-40-28(33,34)27(31,32)24(29)25(30)45-26-23(43-19(5)38)22(42-18(4)37)21(41-17(3)36)20(44-26)15-39-16(2)35/h20-23,26H,6-15H2,1-5H3/b25-24+/t20-,21+,22+,23-,26+/m1/s1
InChIKeyLAKNBOQURUEAED-ISYDBNBKSA-N
XLogP5.58
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate (CID 87913822) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCOC(F)(F)C(F)(F)/C(F)=C(/F)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is LAKNBOQURUEAED-ISYDBNBKSA-N. The full InChI is InChI=1S/C28H40F6O11/c1-6-7-8-9-10-11-12-13-14-40-28(33,34)27(31,32)24(29)25(30)45-26-23(43-19(5)38)22(42-18(4)37)21(41-17(3)36)20(44-26)15-39-16(2)35/h20-23,26H,6-15H2,1-5H3/b25-24+/t20-,21+,22+,23-,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 666.60 g/mol, XLogP of 5.58, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-4-decoxy-1,2,3,3,4,4-hexafluorobut-1-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87913822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).