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

C22H32O5 — CID 131840554

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

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

(Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid (PubChem CID 131840554) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid
PubChem CID131840554
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20-/m0/s1
InChIKeyQDNLJXBCTCRCRZ-NSAZZGCTSA-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'}

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Related Compounds

(4Z,7Z)-9-[(1S,2R,5S)-5-hydroxy-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-3-oxocyclopentyl]nona-4,7-dienoic acid
CID 131840566
(4Z,7Z)-9-[(1S,2S,5R)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3-oxocyclopentyl]nona-4,7-dienoic acid
CID 131840561
(Z)-6-[(1R,2S,5S)-5-hydroxy-2-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid
CID 131840547
(4Z,7Z,10Z,13R,14E)-15-[(1S,2R,3S)-2-ethyl-3-hydroxy-5-oxocyclopentyl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840654
(4Z,7Z,10Z)-12-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840573
(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-[(1R,2S,5S)-5-hydroxy-2-[(1E,3S,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxocyclopentyl]propanoic acid
CID 131840519
(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
3-[(1R,2R,5R)-5-hydroxy-2-[(1E,3R,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxocyclopentyl]propanoic acid
CID 131840508
3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3R,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxocyclopentyl]propanoic acid
CID 131840518
3-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxocyclopentyl]propanoic acid
CID 131840520
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid (CID 131840554) is (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid is CC/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid?
The InChIKey is QDNLJXBCTCRCRZ-NSAZZGCTSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20-/m0/s1.
What are the key properties of (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid?
(Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-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 (Z)-6-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid is sourced from PubChem (CID 131840554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).