[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate

C27H29F9O11 — CID 102476411

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H29F9O11/c1-13(37)42-12-19-20(43-14(2)38)21(44-15(3)39)22(45-16(4)40)23(47-19)46-18-8-6-17(7-9-18)41-11-5-10-24(28,29)25(30,31)26(32,33)27(34,35)36/h6-9,19-23H,5,10-12H2,1-4H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyXOJTVFTVYNOHTQ-VROINQGHSA-N
MW700.50 g/mol
LogP4.78
Rot. Bonds14

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 102476411) has the molecular formula C27H29F9O11 and a molecular weight of 700.50 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate
PubChem CID102476411
Molecular FormulaC27H29F9O11
Molecular Weight700.50 g/mol
Exact Mass700.16
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H29F9O11/c1-13(37)42-12-19-20(43-14(2)38)21(44-15(3)39)22(45-16(4)40)23(47-19)46-18-8-6-17(7-9-18)41-11-5-10-24(28,29)25(30,31)26(32,33)27(34,35)36/h6-9,19-23H,5,10-12H2,1-4H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyXOJTVFTVYNOHTQ-VROINQGHSA-N
XLogP4.78
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate (CID 102476411) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is XOJTVFTVYNOHTQ-VROINQGHSA-N. The full InChI is InChI=1S/C27H29F9O11/c1-13(37)42-12-19-20(43-14(2)38)21(44-15(3)39)22(45-16(4)40)23(47-19)46-18-8-6-17(7-9-18)41-11-5-10-24(28,29)25(30,31)26(32,33)27(34,35)36/h6-9,19-23H,5,10-12H2,1-4H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 700.50 g/mol, XLogP of 4.78, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102476411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).