(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol

C12H15F9O4 — CID 102071902

IUPAC(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H]1O
InChIInChI=1S/C12H15F9O4/c13-9(14,10(15,16)11(17,18)12(19,20)21)3-1-2-6-8(24)7(23)5(22)4-25-6/h5-8,22-24H,1-4H2/t5-,6+,7+,8+/m1/s1
InChIKeyZRBUPRFIIIOWTN-KVPKETBZSA-N
MW394.23 g/mol
LogP2.11
Rot. Bonds6

About (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol (PubChem CID 102071902) has the molecular formula C12H15F9O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol
PubChem CID102071902
Molecular FormulaC12H15F9O4
Molecular Weight394.23 g/mol
Exact Mass394.08
IUPAC Name(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H]1O
InChIInChI=1S/C12H15F9O4/c13-9(14,10(15,16)11(17,18)12(19,20)21)3-1-2-6-8(24)7(23)5(22)4-25-6/h5-8,22-24H,1-4H2/t5-,6+,7+,8+/m1/s1
InChIKeyZRBUPRFIIIOWTN-KVPKETBZSA-N
XLogP2.11
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol (CID 102071902) is (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol?
The InChIKey is ZRBUPRFIIIOWTN-KVPKETBZSA-N. The full InChI is InChI=1S/C12H15F9O4/c13-9(14,10(15,16)11(17,18)12(19,20)21)3-1-2-6-8(24)7(23)5(22)4-25-6/h5-8,22-24H,1-4H2/t5-,6+,7+,8+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol has a molecular weight of 394.23 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol is sourced from PubChem (CID 102071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).