7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H32O5 — CID 54379295

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC#CCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H32O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,7,9-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19-,20-/m1/s1
InChIKeyUYUYSVZFKTYJPK-HNBVOPMISA-N
MW376.49 g/mol
LogP3.11
Rot. Bonds10

About 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54379295) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID54379295
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC#CCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H32O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,7,9-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19-,20-/m1/s1
InChIKeyUYUYSVZFKTYJPK-HNBVOPMISA-N
XLogP3.11
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 78074189
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 54379295) is 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid is CC#CCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is UYUYSVZFKTYJPK-HNBVOPMISA-N. The full InChI is InChI=1S/C22H32O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,7,9-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19-,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54379295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).