trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one

C22H37ClO5 — CID 70597470

IUPACtrans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCC[C@@H](CCl)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)CO
InChIInChI=1S/C22H37ClO5/c1-2-3-8-17(15-23)9-7-10-18-12-13-20(25)19(18)11-5-4-6-14-22(27,28)21(26)16-24/h7,10,17-19,24,27-28H,2-6,8-9,11-16H2,1H3/t17-,18+,19-/m1/s1
InChIKeyLVZQBJNODHBYDH-CEXWTWQISA-N
MW416.99 g/mol
LogP3.77
Rot. Bonds15

About trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one

trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 70597470) has the molecular formula C22H37ClO5 and a molecular weight of 416.99 g/mol. Its IUPAC name is trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID70597470
Molecular FormulaC22H37ClO5
Molecular Weight416.99 g/mol
Exact Mass416.23
IUPAC Nametrans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCC[C@@H](CCl)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)CO
InChIInChI=1S/C22H37ClO5/c1-2-3-8-17(15-23)9-7-10-18-12-13-20(25)19(18)11-5-4-6-14-22(27,28)21(26)16-24/h7,10,17-19,24,27-28H,2-6,8-9,11-16H2,1H3/t17-,18+,19-/m1/s1
InChIKeyLVZQBJNODHBYDH-CEXWTWQISA-N
XLogP3.77
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one 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 trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one (CID 70597470) is trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one is CCCC[C@@H](CCl)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)CO.
What is the InChIKey of trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is LVZQBJNODHBYDH-CEXWTWQISA-N. The full InChI is InChI=1S/C22H37ClO5/c1-2-3-8-17(15-23)9-7-10-18-12-13-20(25)19(18)11-5-4-6-14-22(27,28)21(26)16-24/h7,10,17-19,24,27-28H,2-6,8-9,11-16H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one?
trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 416.99 g/mol, XLogP of 3.77, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 70597470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).