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

C24H46O7 — CID 45268273

IUPAC[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C24H46O7/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/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1
InChIKeyWERKSKAQRVDLDW-AAZCQSIUSA-N
MW446.63 g/mol
LogP3.00
Rot. Bonds21

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

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate (PubChem CID 45268273) has the molecular formula C24H46O7 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate
PubChem CID45268273
Molecular FormulaC24H46O7
Molecular Weight446.63 g/mol
Exact Mass446.32
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C24H46O7/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/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1
InChIKeyWERKSKAQRVDLDW-AAZCQSIUSA-N
XLogP3.00
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate (CID 45268273) is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate?
The InChIKey is WERKSKAQRVDLDW-AAZCQSIUSA-N. The full InChI is InChI=1S/C24H46O7/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/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate?
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate has a molecular weight of 446.63 g/mol, XLogP of 3.00, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 45268273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).