oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate

C26H52O8 — CID 22807269

IUPACoxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
SMILESC1CO1.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O7.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25;1-2-3-1/h20-21,23-27,29-30H,2-19H2,1H3;1-2H2/t20-,21+,23-,24-;/m1./s1
InChIKeyNPXNPDURFFLKAP-HTBXTVNKSA-N
MW492.69 g/mol
LogP3.24
Rot. Bonds22

About oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate

oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate (PubChem CID 22807269) has the molecular formula C26H52O8 and a molecular weight of 492.69 g/mol. Its IUPAC name is oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate.

Molecular Properties

Compound Nameoxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
PubChem CID22807269
Molecular FormulaC26H52O8
Molecular Weight492.69 g/mol
Exact Mass492.37
IUPAC Nameoxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
SMILESC1CO1.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O7.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25;1-2-3-1/h20-21,23-27,29-30H,2-19H2,1H3;1-2H2/t20-,21+,23-,24-;/m1./s1
InChIKeyNPXNPDURFFLKAP-HTBXTVNKSA-N
XLogP3.24
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772

Frequently Asked Questions

What is the IUPAC name of oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate?
The IUPAC name of oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate (CID 22807269) is oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate.
What is the SMILES notation for oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate?
The canonical SMILES for oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate is C1CO1.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate?
The InChIKey is NPXNPDURFFLKAP-HTBXTVNKSA-N. The full InChI is InChI=1S/C24H48O7.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25;1-2-3-1/h20-21,23-27,29-30H,2-19H2,1H3;1-2H2/t20-,21+,23-,24-;/m1./s1.
What are the key properties of oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate?
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate has a molecular weight of 492.69 g/mol, XLogP of 3.24, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate is sourced from PubChem (CID 22807269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).