[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate

C24H46O8 — CID 57481111

IUPAC[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)32-24(31)23(30)22(29)21(28)19(26)18-25/h9-10,19,21-26,28-31H,2-8,11-18H2,1H3/b10-9-/t19-,21-,22+,23-,24?/m1/s1
InChIKeyFCPGGKSALNXDTN-DJWGODSSSA-N
MW462.62 g/mol
LogP2.32
Rot. Bonds21

About [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate (PubChem CID 57481111) has the molecular formula C24H46O8 and a molecular weight of 462.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
PubChem CID57481111
Molecular FormulaC24H46O8
Molecular Weight462.62 g/mol
Exact Mass462.32
IUPAC Name[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)32-24(31)23(30)22(29)21(28)19(26)18-25/h9-10,19,21-26,28-31H,2-8,11-18H2,1H3/b10-9-/t19-,21-,22+,23-,24?/m1/s1
InChIKeyFCPGGKSALNXDTN-DJWGODSSSA-N
XLogP2.32
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
CID 173307038
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate (CID 57481111) is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate?
The InChIKey is FCPGGKSALNXDTN-DJWGODSSSA-N. The full InChI is InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)32-24(31)23(30)22(29)21(28)19(26)18-25/h9-10,19,21-26,28-31H,2-8,11-18H2,1H3/b10-9-/t19-,21-,22+,23-,24?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate?
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate has a molecular weight of 462.62 g/mol, XLogP of 2.32, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 57481111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).