[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate

C17H23IO3 — CID 159923582

IUPAC[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate
SMILESCCCC[C@H](OC(=O)CC1CC1)[C@@H](O)c1ccccc1I
InChIInChI=1S/C17H23IO3/c1-2-3-8-15(21-16(19)11-12-9-10-12)17(20)13-6-4-5-7-14(13)18/h4-7,12,15,17,20H,2-3,8-11H2,1H3/t15-,17-/m0/s1
InChIKeyNYSNPVILCICKNK-RDJZCZTQSA-N
MW402.27 g/mol
LogP4.23
Rot. Bonds8

About [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate

[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate (PubChem CID 159923582) has the molecular formula C17H23IO3 and a molecular weight of 402.27 g/mol. Its IUPAC name is [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate.

Molecular Properties

Compound Name[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate
PubChem CID159923582
Molecular FormulaC17H23IO3
Molecular Weight402.27 g/mol
Exact Mass402.07
IUPAC Name[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate
SMILESCCCC[C@H](OC(=O)CC1CC1)[C@@H](O)c1ccccc1I
InChIInChI=1S/C17H23IO3/c1-2-3-8-15(21-16(19)11-12-9-10-12)17(20)13-6-4-5-7-14(13)18/h4-7,12,15,17,20H,2-3,8-11H2,1H3/t15-,17-/m0/s1
InChIKeyNYSNPVILCICKNK-RDJZCZTQSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
CID 148885650
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
CID 158379095
2-(2-iodophenyl)hexanamide
CID 141277814
1-(2-iodophenyl)-2-methylpentan-1-ol
CID 107894745
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
2-(2-iodophenyl)-3-methylnonanoic acid
CID 91011981
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
CID 159564747
[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl] 2-cyclopropylacetate
CID 149458940
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
N-ethyl-1-(2-iodophenyl)decan-1-amine
CID 115831642
[1-hydroxy-1-(2-methylphenyl)butan-2-yl] carbamate
CID 123953275

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate?
The IUPAC name of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate (CID 159923582) is [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate.
What is the SMILES notation for [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate?
The canonical SMILES for [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate is CCCC[C@H](OC(=O)CC1CC1)[C@@H](O)c1ccccc1I.
What is the InChIKey of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate?
The InChIKey is NYSNPVILCICKNK-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H23IO3/c1-2-3-8-15(21-16(19)11-12-9-10-12)17(20)13-6-4-5-7-14(13)18/h4-7,12,15,17,20H,2-3,8-11H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate?
[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate has a molecular weight of 402.27 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate is sourced from PubChem (CID 159923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).