(2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol

C12H14ClIO3 — CID 11245609

IUPAC(2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@](CI)(c2ccc(Cl)cc2)C[C@@H]1O
InChIInChI=1S/C12H14ClIO3/c13-9-3-1-8(2-4-9)12(7-14)5-10(16)11(6-15)17-12/h1-4,10-11,15-16H,5-7H2/t10-,11+,12-/m0/s1
InChIKeyVSKXNDXODBRIFP-TUAOUCFPSA-N
MW368.60 g/mol
LogP2.11
Rot. Bonds3

About (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol

(2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol (PubChem CID 11245609) has the molecular formula C12H14ClIO3 and a molecular weight of 368.60 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol
PubChem CID11245609
Molecular FormulaC12H14ClIO3
Molecular Weight368.60 g/mol
Exact Mass367.97
IUPAC Name(2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@](CI)(c2ccc(Cl)cc2)C[C@@H]1O
InChIInChI=1S/C12H14ClIO3/c13-9-3-1-8(2-4-9)12(7-14)5-10(16)11(6-15)17-12/h1-4,10-11,15-16H,5-7H2/t10-,11+,12-/m0/s1
InChIKeyVSKXNDXODBRIFP-TUAOUCFPSA-N
XLogP2.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)oxiran-2-yl]methanol
CID 14329854
(5S)-5-(4-chlorophenyl)-5-(iodomethyl)oxolan-2-one
CID 134918786
(2R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 131201868
(5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 89126678
[1-(4-chlorophenyl)-2-methylcyclopropyl]methanol
CID 116842443
[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol
CID 54162215
(2R,3S)-5-amino-5-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 18666633
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
2-(4-chlorophenyl)-2-(2,2,2-trichloroethyl)oxirane
CID 15096575
(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437622
2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437645
(2R,3S)-2,5-bis(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 11062955

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol (CID 11245609) is (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol is OC[C@H]1O[C@@](CI)(c2ccc(Cl)cc2)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol?
The InChIKey is VSKXNDXODBRIFP-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H14ClIO3/c13-9-3-1-8(2-4-9)12(7-14)5-10(16)11(6-15)17-12/h1-4,10-11,15-16H,5-7H2/t10-,11+,12-/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol?
(2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol has a molecular weight of 368.60 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-chlorophenyl)-2-(hydroxymethyl)-5-(iodomethyl)oxolan-3-ol is sourced from PubChem (CID 11245609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).