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

C22H22O7 — CID 6669886

IUPAC(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C22H22O7/c1-27-22(26)17-8-6-16(7-9-17)18-10-19(21(24)25)29-20(11-18)28-13-15-4-2-14(12-23)3-5-15/h2-10,18,20,23H,11-13H2,1H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyGIERNLRQGCALMU-AZUAARDMSA-N
MW398.41 g/mol
LogP2.98
Rot. Bonds7

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

(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6669886) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6669886
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C22H22O7/c1-27-22(26)17-8-6-16(7-9-17)18-10-19(21(24)25)29-20(11-18)28-13-15-4-2-14(12-23)3-5-15/h2-10,18,20,23H,11-13H2,1H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyGIERNLRQGCALMU-AZUAARDMSA-N
XLogP2.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6669886) is (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is COC(=O)c1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1.
What is the InChIKey of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is GIERNLRQGCALMU-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22O7/c1-27-22(26)17-8-6-16(7-9-17)18-10-19(21(24)25)29-20(11-18)28-13-15-4-2-14(12-23)3-5-15/h2-10,18,20,23H,11-13H2,1H3,(H,24,25)/t18-,20+/m0/s1.
What are the key properties of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6669886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).