18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid

C24H46O8 — CID 91112144

IUPAC18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O8/c25-18-20(26)23(30)24(31)21(27)19-32-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(28)29/h1-2,20-21,23-27,30-31H,3-19H2,(H,28,29)/t20-,21-,23-,24-/m1/s1
InChIKeyHOJNKKNUKUOGFK-LUGTWXOSSA-N
MW462.62 g/mol
LogP2.54
Rot. Bonds23

About 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid

18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid (PubChem CID 91112144) has the molecular formula C24H46O8 and a molecular weight of 462.62 g/mol. Its IUPAC name is 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid.

Molecular Properties

Compound Name18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid
PubChem CID91112144
Molecular FormulaC24H46O8
Molecular Weight462.62 g/mol
Exact Mass462.32
IUPAC Name18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O8/c25-18-20(26)23(30)24(31)21(27)19-32-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(28)29/h1-2,20-21,23-27,30-31H,3-19H2,(H,28,29)/t20-,21-,23-,24-/m1/s1
InChIKeyHOJNKKNUKUOGFK-LUGTWXOSSA-N
XLogP2.54
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 52.54
H-Bond Donors ≤ 56
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 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid?
The IUPAC name of 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid (CID 91112144) is 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid.
What is the SMILES notation for 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid?
The canonical SMILES for 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCCOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid?
The InChIKey is HOJNKKNUKUOGFK-LUGTWXOSSA-N. The full InChI is InChI=1S/C24H46O8/c25-18-20(26)23(30)24(31)21(27)19-32-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(28)29/h1-2,20-21,23-27,30-31H,3-19H2,(H,28,29)/t20-,21-,23-,24-/m1/s1.
What are the key properties of 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid?
18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid has a molecular weight of 462.62 g/mol, XLogP of 2.54, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid is sourced from PubChem (CID 91112144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).