7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid

C19H28O6 — CID 54093312

IUPAC7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid
SMILESCCCCC(O)C=C[C@H]1C(O)CC(=O)[C@@H]1CC(=O)CCC=CC(=O)O
InChIInChI=1S/C19H28O6/c1-2-3-6-13(20)9-10-15-16(18(23)12-17(15)22)11-14(21)7-4-5-8-19(24)25/h5,8-10,13,15-17,20,22H,2-4,6-7,11-12H2,1H3,(H,24,25)/t13?,15-,16-,17?/m1/s1
InChIKeyMVJRGRZVVJNXNX-JCUPBUFNSA-N
MW352.43 g/mol
LogP2.04
Rot. Bonds11

About 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid

7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid (PubChem CID 54093312) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid
PubChem CID54093312
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid
SMILESCCCCC(O)C=C[C@H]1C(O)CC(=O)[C@@H]1CC(=O)CCC=CC(=O)O
InChIInChI=1S/C19H28O6/c1-2-3-6-13(20)9-10-15-16(18(23)12-17(15)22)11-14(21)7-4-5-8-19(24)25/h5,8-10,13,15-17,20,22H,2-4,6-7,11-12H2,1H3,(H,24,25)/t13?,15-,16-,17?/m1/s1
InChIKeyMVJRGRZVVJNXNX-JCUPBUFNSA-N
XLogP2.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic 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-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid?
The IUPAC name of 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid (CID 54093312) is 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid?
The canonical SMILES for 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid is CCCCC(O)C=C[C@H]1C(O)CC(=O)[C@@H]1CC(=O)CCC=CC(=O)O.
What is the InChIKey of 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid?
The InChIKey is MVJRGRZVVJNXNX-JCUPBUFNSA-N. The full InChI is InChI=1S/C19H28O6/c1-2-3-6-13(20)9-10-15-16(18(23)12-17(15)22)11-14(21)7-4-5-8-19(24)25/h5,8-10,13,15-17,20,22H,2-4,6-7,11-12H2,1H3,(H,24,25)/t13?,15-,16-,17?/m1/s1.
What are the key properties of 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid?
7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.04, 11 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-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid is sourced from PubChem (CID 54093312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).