[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate

C24H48O9 — CID 71547441

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O9/c1-2-3-4-5-7-10-13-18(26)19(27)14-11-8-6-9-12-15-22(30)33-17-21(29)24(32)23(31)20(28)16-25/h18-21,23-29,31-32H,2-17H2,1H3/t18?,19?,20-,21+,23-,24-/m1/s1
InChIKeyGYSHVPCGZZGBPQ-MXQQRMNNSA-N
MW480.64 g/mol
LogP1.17
Rot. Bonds22

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate (PubChem CID 71547441) has the molecular formula C24H48O9 and a molecular weight of 480.64 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
PubChem CID71547441
Molecular FormulaC24H48O9
Molecular Weight480.64 g/mol
Exact Mass480.33
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O9/c1-2-3-4-5-7-10-13-18(26)19(27)14-11-8-6-9-12-15-22(30)33-17-21(29)24(32)23(31)20(28)16-25/h18-21,23-29,31-32H,2-17H2,1H3/t18?,19?,20-,21+,23-,24-/m1/s1
InChIKeyGYSHVPCGZZGBPQ-MXQQRMNNSA-N
XLogP1.17
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 51.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate with MolForge

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Related Compounds

[(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,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
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
CID 118408449
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate (CID 71547441) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate is CCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
The InChIKey is GYSHVPCGZZGBPQ-MXQQRMNNSA-N. The full InChI is InChI=1S/C24H48O9/c1-2-3-4-5-7-10-13-18(26)19(27)14-11-8-6-9-12-15-22(30)33-17-21(29)24(32)23(31)20(28)16-25/h18-21,23-29,31-32H,2-17H2,1H3/t18?,19?,20-,21+,23-,24-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate has a molecular weight of 480.64 g/mol, XLogP of 1.17, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 71547441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).