(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol

C14H19IO2 — CID 15457978

IUPAC(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol
SMILESCCCC[C@@H]1O[C@@H](c2ccccc2)[C@H](O)[C@H]1I
InChIInChI=1S/C14H19IO2/c1-2-3-9-11-12(15)13(16)14(17-11)10-7-5-4-6-8-10/h4-8,11-14,16H,2-3,9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKeySWIAOWPRDBNBEE-FQUUOJAGSA-N
MW346.21 g/mol
LogP3.48
Rot. Bonds4

About (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol

(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol (PubChem CID 15457978) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol
PubChem CID15457978
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol
SMILESCCCC[C@@H]1O[C@@H](c2ccccc2)[C@H](O)[C@H]1I
InChIInChI=1S/C14H19IO2/c1-2-3-9-11-12(15)13(16)14(17-11)10-7-5-4-6-8-10/h4-8,11-14,16H,2-3,9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKeySWIAOWPRDBNBEE-FQUUOJAGSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-(3-bromopropyl)-3-phenyloxirane
CID 134870798
ethane;2-(3-phenyloxiran-2-yl)ethanol
CID 143522200
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
(2S,4R,5R)-2-methyl-5-phenyloxolane-3,4-diol
CID 88976580
1-(3-phenyloxiran-2-yl)pentan-1-ol
CID 12642701
2-butyl-3-(phenylsulfanylmethyl)oxirane
CID 135050582
ethyl [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenyloxan-2-yl]methyl carbonate
CID 71570396
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
(2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolane-3,4-diol
CID 54754367
4-butyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349114
3,4-diiodo-2-phenyl-5-propyl-2,5-dihydrofuran
CID 154711489

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol?
The IUPAC name of (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol (CID 15457978) is (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol is CCCC[C@@H]1O[C@@H](c2ccccc2)[C@H](O)[C@H]1I.
What is the InChIKey of (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol?
The InChIKey is SWIAOWPRDBNBEE-FQUUOJAGSA-N. The full InChI is InChI=1S/C14H19IO2/c1-2-3-9-11-12(15)13(16)14(17-11)10-7-5-4-6-8-10/h4-8,11-14,16H,2-3,9H2,1H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol?
(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol has a molecular weight of 346.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol is sourced from PubChem (CID 15457978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).