6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H11F17O7 — CID 165362518

IUPAC6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O
InChIInChI=1S/C15H11F17O7/c16-8(17,1-38-7-4(35)2(33)3(34)5(39-7)6(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-5,7,33-35H,1H2,(H,36,37)
InChIKeyRYSOJIPWMVREAU-UHFFFAOYSA-N
MW626.21 g/mol
LogP2.90
Rot. Bonds10

About 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165362518) has the molecular formula C15H11F17O7 and a molecular weight of 626.21 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID165362518
Molecular FormulaC15H11F17O7
Molecular Weight626.21 g/mol
Exact Mass626.02
IUPAC Name6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O
InChIInChI=1S/C15H11F17O7/c16-8(17,1-38-7-4(35)2(33)3(34)5(39-7)6(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-5,7,33-35H,1H2,(H,36,37)
InChIKeyRYSOJIPWMVREAU-UHFFFAOYSA-N
XLogP2.90
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.21
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S)-2-[(2S,3R,4R,5R)-5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 18391343
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
CID 131878561
CID 131878561
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163289943
N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanamide
CID 25136860
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 91193706
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165362518) is 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O.
What is the InChIKey of 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RYSOJIPWMVREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F17O7/c16-8(17,1-38-7-4(35)2(33)3(34)5(39-7)6(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-5,7,33-35H,1H2,(H,36,37).
What are the key properties of 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 626.21 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165362518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).