[(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

C23H38O9 — CID 71190257

IUPAC[(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
SMILESCCC/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O9/c1-2-3-6-9-14-15(17(26)12-16(14)25)10-7-4-5-8-11-19(27)32-23-22(30)21(29)20(28)18(13-24)31-23/h6,9,14-16,18,20-25,28-30H,2-5,7-8,10-13H2,1H3/b9-6+/t14?,15?,16?,18-,20-,21+,22-,23?/m1/s1
InChIKeyKWQYLAOHZXWRRT-UMANOJKRSA-N
MW458.55 g/mol
LogP0.59
Rot. Bonds12

About [(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

[(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 (PubChem CID 71190257) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71190257
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name[(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
SMILESCCC/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O9/c1-2-3-6-9-14-15(17(26)12-16(14)25)10-7-4-5-8-11-19(27)32-23-22(30)21(29)20(28)18(13-24)31-23/h6,9,14-16,18,20-25,28-30H,2-5,7-8,10-13H2,1H3/b9-6+/t14?,15?,16?,18-,20-,21+,22-,23?/m1/s1
InChIKeyKWQYLAOHZXWRRT-UMANOJKRSA-N
XLogP0.59
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
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
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 58882402
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
CID 141382394
7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid
CID 58882422
6-oxo-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 141478226
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybutanoate
CID 91004756

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is KWQYLAOHZXWRRT-UMANOJKRSA-N. The full InChI is InChI=1S/C23H38O9/c1-2-3-6-9-14-15(17(26)12-16(14)25)10-7-4-5-8-11-19(27)32-23-22(30)21(29)20(28)18(13-24)31-23/h6,9,14-16,18,20-25,28-30H,2-5,7-8,10-13H2,1H3/b9-6+/t14?,15?,16?,18-,20-,21+,22-,23?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 458.55 g/mol, XLogP of 0.59, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71190257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).