(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid

C22H32O5 — CID 131840462

IUPAC(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
SMILESCC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19-,21+/m0/s1
InChIKeyIDXBOXWUWDDSSX-QLPAURAZSA-N
MW376.49 g/mol
LogP3.58
Rot. Bonds12

About (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid

(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid (PubChem CID 131840462) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
PubChem CID131840462
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
SMILESCC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19-,21+/m0/s1
InChIKeyIDXBOXWUWDDSSX-QLPAURAZSA-N
XLogP3.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid with MolForge

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Related Compounds

(E,4S)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
CID 131840470
(Z)-6-[(1S,2S,3S)-3-hydroxy-2-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 131840669
(4Z,7R,8E)-7-hydroxy-9-[(1R,2R,5S)-5-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-3-oxocyclopentyl]nona-4,8-dienoic acid
CID 131840480
(Z)-6-[(1R,2R,3R)-3-hydroxy-2-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 131840676
(4Z,7Z,10Z)-12-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840703
(4Z,7Z,10Z)-12-[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840705
(4Z,7Z,10Z)-12-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840707
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(E,4S)-4-hydroxy-6-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
CID 131840600
3-[(1S,2R,3S)-3-hydroxy-2-[(1E,3R,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-5-oxocyclopentyl]propanoic acid
CID 131840638
(E,4R)-4-hydroxy-6-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
CID 131840592
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid?
The IUPAC name of (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid (CID 131840462) is (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid.
What is the SMILES notation for (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid?
The canonical SMILES for (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid is CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)CCC(=O)O.
What is the InChIKey of (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid?
The InChIKey is IDXBOXWUWDDSSX-QLPAURAZSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19-,21+/m0/s1.
What are the key properties of (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid?
(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid is sourced from PubChem (CID 131840462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).