[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate

C17H11O8P — CID 59521212

IUPAC[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
SMILESC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COCO)COP(=O)(O)O
InChIInChI=1S/C17H11O8P/c1-2-3-4-5-6-7-8-9-10-11-12-17(19)25-16(13-23-15-18)14-24-26(20,21)22/h1,16,18H,13-15H2,(H2,20,21,22)/t16-/m0/s1
InChIKeyPTRBBLFRLLUKME-INIZCTEOSA-N
MW374.24 g/mol
LogP-1.38
Rot. Bonds7

About [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate

[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate (PubChem CID 59521212) has the molecular formula C17H11O8P and a molecular weight of 374.24 g/mol. Its IUPAC name is [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate.

Molecular Properties

Compound Name[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
PubChem CID59521212
Molecular FormulaC17H11O8P
Molecular Weight374.24 g/mol
Exact Mass374.02
IUPAC Name[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
SMILESC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COCO)COP(=O)(O)O
InChIInChI=1S/C17H11O8P/c1-2-3-4-5-6-7-8-9-10-11-12-17(19)25-16(13-23-15-18)14-24-26(20,21)22/h1,16,18H,13-15H2,(H2,20,21,22)/t16-/m0/s1
InChIKeyPTRBBLFRLLUKME-INIZCTEOSA-N
XLogP-1.38
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520714
[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521628
[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
CID 59521540
disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59520941
[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
CID 59521135
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undeca-2,4,6,8,10-pentaynoate
CID 59522394
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
CID 59521474
[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate
CID 59521589
disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate
CID 59521531
disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen
CID 158384721
azane;[(2R)-3-hydroxy-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 158161340
[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 160973297

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate?
The IUPAC name of [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate (CID 59521212) is [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate.
What is the SMILES notation for [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate?
The canonical SMILES for [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate is C#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COCO)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate?
The InChIKey is PTRBBLFRLLUKME-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11O8P/c1-2-3-4-5-6-7-8-9-10-11-12-17(19)25-16(13-23-15-18)14-24-26(20,21)22/h1,16,18H,13-15H2,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate?
[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate has a molecular weight of 374.24 g/mol, XLogP of -1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate is sourced from PubChem (CID 59521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).