2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid

C12H13IO3 — CID 15441068

IUPAC2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@H](I)[C@@H](c2ccccc2)O1
InChIInChI=1S/C12H13IO3/c13-10-6-9(7-11(14)15)16-12(10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,14,15)/t9-,10-,12+/m0/s1
InChIKeyXQQPXQSTTXHXRH-JBLDHEPKSA-N
MW332.14 g/mol
LogP2.79
Rot. Bonds3

About 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid

2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid (PubChem CID 15441068) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid
PubChem CID15441068
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@H](I)[C@@H](c2ccccc2)O1
InChIInChI=1S/C12H13IO3/c13-10-6-9(7-11(14)15)16-12(10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,14,15)/t9-,10-,12+/m0/s1
InChIKeyXQQPXQSTTXHXRH-JBLDHEPKSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.79
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

2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
CID 135891060
2-[(2S,4R,5R)-4,5-dihydroxyoxolan-2-yl]acetic acid
CID 131034574
2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
CID 100971404
2-[(4R,6S)-4-hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
CID 138975662
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
2-(3,4-dihydro-1H-isochromen-3-yl)acetic acid
CID 10261981
(2S,3S)-3-phenyloxirane-2-carbonyl chloride
CID 45081515
4-phenyloxetane-2-carboxylic acid
CID 20744932
2-(3-phenyloxiran-2-yl)acetamide
CID 130019466
methyl 2-(6-methyl-2-phenyl-1,3-dioxan-4-yl)acetate
CID 91609014
ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid (CID 15441068) is 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid is O=C(O)C[C@@H]1C[C@H](I)[C@@H](c2ccccc2)O1.
What is the InChIKey of 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid?
The InChIKey is XQQPXQSTTXHXRH-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H13IO3/c13-10-6-9(7-11(14)15)16-12(10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,14,15)/t9-,10-,12+/m0/s1.
What are the key properties of 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid?
2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid has a molecular weight of 332.14 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid is sourced from PubChem (CID 15441068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).