7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid

C23H40O9 — CID 58882422

IUPAC7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid
SMILESCCCCCC1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H40O9/c1-2-3-6-10-15-14(9-7-4-5-8-11-19(26)27)16(25)12-17(15)31-23-22(30)21(29)20(28)18(13-24)32-23/h14-15,17-18,20-24,28-30H,2-13H2,1H3,(H,26,27)/t14?,15?,17?,18-,20-,21+,22-,23?/m1/s1
InChIKeyAUWLQUACLMLTQB-OCCFXVNTSA-N
MW460.56 g/mol
LogP1.38
Rot. Bonds14

About 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid

7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid (PubChem CID 58882422) has the molecular formula C23H40O9 and a molecular weight of 460.56 g/mol. Its IUPAC name is 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid
PubChem CID58882422
Molecular FormulaC23H40O9
Molecular Weight460.56 g/mol
Exact Mass460.27
IUPAC Name7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid
SMILESCCCCCC1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H40O9/c1-2-3-6-10-15-14(9-7-4-5-8-11-19(26)27)16(25)12-17(15)31-23-22(30)21(29)20(28)18(13-24)32-23/h14-15,17-18,20-24,28-30H,2-13H2,1H3,(H,26,27)/t14?,15?,17?,18-,20-,21+,22-,23?/m1/s1
InChIKeyAUWLQUACLMLTQB-OCCFXVNTSA-N
XLogP1.38
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 90799701
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 146629021
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 58882402
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(hexadecanoic acid);octadecanoic acid
CID 170841298
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
9-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 154047010
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-[3-hydroxy-5-oxo-2-[(E)-pent-1-enyl]cyclopentyl]heptanoate
CID 71190257
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247

Frequently Asked Questions

What is the IUPAC name of 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid (CID 58882422) is 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid is CCCCCC1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid?
The InChIKey is AUWLQUACLMLTQB-OCCFXVNTSA-N. The full InChI is InChI=1S/C23H40O9/c1-2-3-6-10-15-14(9-7-4-5-8-11-19(26)27)16(25)12-17(15)31-23-22(30)21(29)20(28)18(13-24)32-23/h14-15,17-18,20-24,28-30H,2-13H2,1H3,(H,26,27)/t14?,15?,17?,18-,20-,21+,22-,23?/m1/s1.
What are the key properties of 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid?
7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid has a molecular weight of 460.56 g/mol, XLogP of 1.38, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid is sourced from PubChem (CID 58882422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).