(2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol

C12H15F9O5 — CID 14632767

IUPAC(2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F9O5/c13-9(14,10(15,16)11(17,18)12(19,20)21)2-1-3-26-5-7(24)8(25)6(23)4-22/h1-2,6-8,22-25H,3-5H2/b2-1+/t6-,7+,8+/m0/s1
InChIKeyXGYBQJZHEADNIN-SXSRJLBYSA-N
MW410.23 g/mol
LogP1.10
Rot. Bonds10

About (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol

(2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol (PubChem CID 14632767) has the molecular formula C12H15F9O5 and a molecular weight of 410.23 g/mol. Its IUPAC name is (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol
PubChem CID14632767
Molecular FormulaC12H15F9O5
Molecular Weight410.23 g/mol
Exact Mass410.08
IUPAC Name(2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F9O5/c13-9(14,10(15,16)11(17,18)12(19,20)21)2-1-3-26-5-7(24)8(25)6(23)4-22/h1-2,6-8,22-25H,3-5H2/b2-1+/t6-,7+,8+/m0/s1
InChIKeyXGYBQJZHEADNIN-SXSRJLBYSA-N
XLogP1.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S,4S)-pentane-1,2,3,4,5-pentol
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2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane
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CID 22287921
2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate
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(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-4-ene
CID 98453175
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol?
The IUPAC name of (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol (CID 14632767) is (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol is OC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol?
The InChIKey is XGYBQJZHEADNIN-SXSRJLBYSA-N. The full InChI is InChI=1S/C12H15F9O5/c13-9(14,10(15,16)11(17,18)12(19,20)21)2-1-3-26-5-7(24)8(25)6(23)4-22/h1-2,6-8,22-25H,3-5H2/b2-1+/t6-,7+,8+/m0/s1.
What are the key properties of (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol?
(2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol has a molecular weight of 410.23 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoxy]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 14632767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).