(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one

C15H21IO2 — CID 101050082

IUPAC(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one
SMILESCCCCCC(=O)[C@H](CI)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-2-3-5-10-14(17)13(11-16)15(18)12-8-6-4-7-9-12/h4,6-9,13,15,18H,2-3,5,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyQBXQAJDEGJQCES-ZFWWWQNUSA-N
MW360.24 g/mol
LogP3.92
Rot. Bonds8

About (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one

(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one (PubChem CID 101050082) has the molecular formula C15H21IO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one.

Molecular Properties

Compound Name(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one
PubChem CID101050082
Molecular FormulaC15H21IO2
Molecular Weight360.24 g/mol
Exact Mass360.06
IUPAC Name(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one
SMILESCCCCCC(=O)[C@H](CI)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-2-3-5-10-14(17)13(11-16)15(18)12-8-6-4-7-9-12/h4,6-9,13,15,18H,2-3,5,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyQBXQAJDEGJQCES-ZFWWWQNUSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
1-amino-1-phenylheptan-2-one
CID 116551276
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
1-chloro-1-phenyldecan-2-one
CID 81235866
3-phenyltetradecan-4-one
CID 114968845
1-chloro-1-phenylnonan-2-one
CID 81236884
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
2-methyl-4-phenyldecan-5-one
CID 175352694
1-amino-2-phenylundecan-3-one
CID 116566909
(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one
CID 10778735
2-methyl-3-phenyloctadec-1-en-4-one
CID 23168846

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one?
The IUPAC name of (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one (CID 101050082) is (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one.
What is the SMILES notation for (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one?
The canonical SMILES for (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one is CCCCCC(=O)[C@H](CI)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one?
The InChIKey is QBXQAJDEGJQCES-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21IO2/c1-2-3-5-10-14(17)13(11-16)15(18)12-8-6-4-7-9-12/h4,6-9,13,15,18H,2-3,5,10-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one?
(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one has a molecular weight of 360.24 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one is sourced from PubChem (CID 101050082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).