(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol

C17H17F17O6 — CID 102071900

IUPAC(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCC(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@@H]1O
InChIInChI=1S/C17H17F17O6/c18-10(19,2-1-3-39-8-6(36)5(4-35)40-9(38)7(8)37)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h5-9,35-38H,1-4H2/t5-,6-,7-,8+,9?/m1/s1
InChIKeyNOGNAXHAXAJNDP-NBTWYFBKSA-N
MW640.28 g/mol
LogP3.59
Rot. Bonds12

About (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol

(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 102071900) has the molecular formula C17H17F17O6 and a molecular weight of 640.28 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID102071900
Molecular FormulaC17H17F17O6
Molecular Weight640.28 g/mol
Exact Mass640.08
IUPAC Name(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCC(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@@H]1O
InChIInChI=1S/C17H17F17O6/c18-10(19,2-1-3-39-8-6(36)5(4-35)40-9(38)7(8)37)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h5-9,35-38H,1-4H2/t5-,6-,7-,8+,9?/m1/s1
InChIKeyNOGNAXHAXAJNDP-NBTWYFBKSA-N
XLogP3.59
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.28
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122386719
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
CID 25188293
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
CID 25188031
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodecane
CID 158965615
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol
CID 10742827
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 69196037
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
CID 10372830

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol (CID 102071900) is (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol is OC[C@H]1OC(O)[C@H](O)[C@@H](OCCCC(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@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is NOGNAXHAXAJNDP-NBTWYFBKSA-N. The full InChI is InChI=1S/C17H17F17O6/c18-10(19,2-1-3-39-8-6(36)5(4-35)40-9(38)7(8)37)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h5-9,35-38H,1-4H2/t5-,6-,7-,8+,9?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol?
(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 640.28 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 102071900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).