(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one

C14H11F17O6 — CID 18664169

IUPAC(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one
SMILESO=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F17O6/c15-7(16,6(37)5(36)4(35)3(34)2(33)1-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5,32-36H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyNHMIRVMUYQVCQF-SQOUGZDYSA-N
MW598.20 g/mol
LogP2.00
Rot. Bonds12

About (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one

(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one (PubChem CID 18664169) has the molecular formula C14H11F17O6 and a molecular weight of 598.20 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one
PubChem CID18664169
Molecular FormulaC14H11F17O6
Molecular Weight598.20 g/mol
Exact Mass598.03
IUPAC Name(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one
SMILESO=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F17O6/c15-7(16,6(37)5(36)4(35)3(34)2(33)1-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5,32-36H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyNHMIRVMUYQVCQF-SQOUGZDYSA-N
XLogP2.00
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.20
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one with MolForge

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Related Compounds

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(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl fluoride
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(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
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(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 141273076
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 87079086
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
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CID 173123824
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one?
The IUPAC name of (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one (CID 18664169) is (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one.
What is the SMILES notation for (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one?
The canonical SMILES for (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one is O=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one?
The InChIKey is NHMIRVMUYQVCQF-SQOUGZDYSA-N. The full InChI is InChI=1S/C14H11F17O6/c15-7(16,6(37)5(36)4(35)3(34)2(33)1-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5,32-36H,1H2/t2-,3-,4+,5-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one?
(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one has a molecular weight of 598.20 g/mol, XLogP of 2.00, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one is sourced from PubChem (CID 18664169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).