(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid

C23H38O10 — CID 58882402

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
SMILESCCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O10/c1-2-3-6-9-13-14(16(25)12-15(13)24)10-7-4-5-8-11-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h13-15,18-21,23-24,27-29H,2-12H2,1H3,(H,30,31)/t13?,14?,15?,18-,19-,20+,21-,23?/m0/s1
InChIKeyIFJBDBCAQDWXAR-JFIVGMDHSA-N
MW474.55 g/mol
LogP0.91
Rot. Bonds13

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid (PubChem CID 58882402) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
PubChem CID58882402
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
SMILESCCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O10/c1-2-3-6-9-13-14(16(25)12-15(13)24)10-7-4-5-8-11-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h13-15,18-21,23-24,27-29H,2-12H2,1H3,(H,30,31)/t13?,14?,15?,18-,19-,20+,21-,23?/m0/s1
InChIKeyIFJBDBCAQDWXAR-JFIVGMDHSA-N
XLogP0.91
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
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
[(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
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid
CID 58882422
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyoxane-2-carboxylate
CID 171392391
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid (CID 58882402) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid is CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
The InChIKey is IFJBDBCAQDWXAR-JFIVGMDHSA-N. The full InChI is InChI=1S/C23H38O10/c1-2-3-6-9-13-14(16(25)12-15(13)24)10-7-4-5-8-11-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h13-15,18-21,23-24,27-29H,2-12H2,1H3,(H,30,31)/t13?,14?,15?,18-,19-,20+,21-,23?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid has a molecular weight of 474.55 g/mol, XLogP of 0.91, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 58882402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).