(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride

C58H81F4O13P — CID 158817169

IUPAC(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride
SMILESCC(=O)OC(C)CC[C@H](O)COc1ccc(F)cc1.CC(C#CCCO)CC[C@H](O)COc1ccc(F)cc1.CC(C#CCCOP)CC[C@H](O)COc1ccc(F)cc1.CC(O)CC[C@H](O)COc1ccc(F)cc1.[H][3H]
InChIInChI=1S/C16H22FO3P.C16H21FO3.C14H19FO4.C12H17FO3.H2/c1-13(4-2-3-11-20-21)5-8-15(18)12-19-16-9-6-14(17)7-10-16;1-13(4-2-3-11-18)5-8-15(19)12-20-16-9-6-14(17)7-10-16;1-10(19-11(2)16)3-6-13(17)9-18-14-7-4-12(15)5-8-14;1-9(14)2-5-11(15)8-16-12-6-3-10(13)4-7-12;/h6-7,9-10,13,15,18H,3,5,8,11-12,21H2,1H3;6-7,9-10,13,15,18-19H,3,5,8,11-12H2,1H3;4-5,7-8,10,13,17H,3,6,9H2,1-2H3;3-4,6-7,9,11,14-15H,2,5,8H2,1H3;1H/t2*13?,15-;10?,13-;9?,11-;/m0000./s1/i;;;;1+2
InChIKeyIVKINRHBQSSCEY-KKKRWFJSSA-N
MW1095.25 g/mol
LogP9.82
Rot. Bonds28

About (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride

(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride (PubChem CID 158817169) has the molecular formula C58H81F4O13P and a molecular weight of 1095.25 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride
PubChem CID158817169
Molecular FormulaC58H81F4O13P
Molecular Weight1095.25 g/mol
Exact Mass1094.54
IUPAC Name(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride
SMILESCC(=O)OC(C)CC[C@H](O)COc1ccc(F)cc1.CC(C#CCCO)CC[C@H](O)COc1ccc(F)cc1.CC(C#CCCOP)CC[C@H](O)COc1ccc(F)cc1.CC(O)CC[C@H](O)COc1ccc(F)cc1.[H][3H]
InChIInChI=1S/C16H22FO3P.C16H21FO3.C14H19FO4.C12H17FO3.H2/c1-13(4-2-3-11-20-21)5-8-15(18)12-19-16-9-6-14(17)7-10-16;1-13(4-2-3-11-18)5-8-15(19)12-20-16-9-6-14(17)7-10-16;1-10(19-11(2)16)3-6-13(17)9-18-14-7-4-12(15)5-8-14;1-9(14)2-5-11(15)8-16-12-6-3-10(13)4-7-12;/h6-7,9-10,13,15,18H,3,5,8,11-12,21H2,1H3;6-7,9-10,13,15,18-19H,3,5,8,11-12H2,1H3;4-5,7-8,10,13,17H,3,6,9H2,1-2H3;3-4,6-7,9,11,14-15H,2,5,8H2,1H3;1H/t2*13?,15-;10?,13-;9?,11-;/m0000./s1/i;;;;1+2
InChIKeyIVKINRHBQSSCEY-KKKRWFJSSA-N
XLogP9.82
TPSA193.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.25
LogP ≤ 59.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride?
The IUPAC name of (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride (CID 158817169) is (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride.
What is the SMILES notation for (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride?
The canonical SMILES for (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride is CC(=O)OC(C)CC[C@H](O)COc1ccc(F)cc1.CC(C#CCCO)CC[C@H](O)COc1ccc(F)cc1.CC(C#CCCOP)CC[C@H](O)COc1ccc(F)cc1.CC(O)CC[C@H](O)COc1ccc(F)cc1.[H][3H].
What is the InChIKey of (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride?
The InChIKey is IVKINRHBQSSCEY-KKKRWFJSSA-N. The full InChI is InChI=1S/C16H22FO3P.C16H21FO3.C14H19FO4.C12H17FO3.H2/c1-13(4-2-3-11-20-21)5-8-15(18)12-19-16-9-6-14(17)7-10-16;1-13(4-2-3-11-18)5-8-15(19)12-20-16-9-6-14(17)7-10-16;1-10(19-11(2)16)3-6-13(17)9-18-14-7-4-12(15)5-8-14;1-9(14)2-5-11(15)8-16-12-6-3-10(13)4-7-12;/h6-7,9-10,13,15,18H,3,5,8,11-12,21H2,1H3;6-7,9-10,13,15,18-19H,3,5,8,11-12H2,1H3;4-5,7-8,10,13,17H,3,6,9H2,1-2H3;3-4,6-7,9,11,14-15H,2,5,8H2,1H3;1H/t2*13?,15-;10?,13-;9?,11-;/m0000./s1/i;;;;1+2.
What are the key properties of (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride?
(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride has a molecular weight of 1095.25 g/mol, XLogP of 9.82, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride is sourced from PubChem (CID 158817169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).