7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C22H38O6 — CID 57309465

IUPAC7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC[C@@](C)(OC)[C@H](O)C=C[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O6/c1-4-5-14-22(2,28-3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19?,20-,22-/m1/s1
InChIKeyIKYLGIKGFLQZBD-ICDGHDBKSA-N
MW398.54 g/mol
LogP3.49
Rot. Bonds14

About 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 57309465) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID57309465
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC[C@@](C)(OC)[C@H](O)C=C[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O6/c1-4-5-14-22(2,28-3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19?,20-,22-/m1/s1
InChIKeyIKYLGIKGFLQZBD-ICDGHDBKSA-N
XLogP3.49
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 57309465) is 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCC[C@@](C)(OC)[C@H](O)C=C[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is IKYLGIKGFLQZBD-ICDGHDBKSA-N. The full InChI is InChI=1S/C22H38O6/c1-4-5-14-22(2,28-3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19?,20-,22-/m1/s1.
What are the key properties of 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 398.54 g/mol, XLogP of 3.49, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 57309465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).