(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C20H19IO5 — CID 23958501

IUPAC(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(I)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C20H19IO5/c21-17-7-5-15(6-8-17)16-9-18(20(23)24)26-19(10-16)25-12-14-3-1-13(11-22)2-4-14/h1-9,16,19,22H,10-12H2,(H,23,24)/t16-,19+/m0/s1
InChIKeyGFKPHUDZKVHBQN-QFBILLFUSA-N
MW466.27 g/mol
LogP3.80
Rot. Bonds6

About (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23958501) has the molecular formula C20H19IO5 and a molecular weight of 466.27 g/mol. Its IUPAC name is (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23958501
Molecular FormulaC20H19IO5
Molecular Weight466.27 g/mol
Exact Mass466.03
IUPAC Name(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(I)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C20H19IO5/c21-17-7-5-15(6-8-17)16-9-18(20(23)24)26-19(10-16)25-12-14-3-1-13(11-22)2-4-14/h1-9,16,19,22H,10-12H2,(H,23,24)/t16-,19+/m0/s1
InChIKeyGFKPHUDZKVHBQN-QFBILLFUSA-N
XLogP3.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958584
(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23789705
(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163969431
[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 23818416
aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23818312
prop-2-enyl (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 6669848
(2R,4R)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667072
(2S,4S)-4-(4-chlorophenyl)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986436
(2S,4S)-N-cyclobutyl-4-(4-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760560
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986438
methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 5101174
[(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23986437

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23958501) is (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](c2ccc(I)cc2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is GFKPHUDZKVHBQN-QFBILLFUSA-N. The full InChI is InChI=1S/C20H19IO5/c21-17-7-5-15(6-8-17)16-9-18(20(23)24)26-19(10-16)25-12-14-3-1-13(11-22)2-4-14/h1-9,16,19,22H,10-12H2,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 466.27 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23958501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).