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

C20H20O5 — CID 6670475

IUPAC(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C20H20O5/c21-12-14-6-8-15(9-7-14)13-24-19-11-17(10-18(25-19)20(22)23)16-4-2-1-3-5-16/h1-10,17,19,21H,11-13H2,(H,22,23)/t17-,19+/m1/s1
InChIKeyLTHZCMUIXGRIOH-MJGOQNOKSA-N
MW340.38 g/mol
LogP3.19
Rot. Bonds6

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

(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6670475) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6670475
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C20H20O5/c21-12-14-6-8-15(9-7-14)13-24-19-11-17(10-18(25-19)20(22)23)16-4-2-1-3-5-16/h1-10,17,19,21H,11-13H2,(H,22,23)/t17-,19+/m1/s1
InChIKeyLTHZCMUIXGRIOH-MJGOQNOKSA-N
XLogP3.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6670475) is (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is LTHZCMUIXGRIOH-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H20O5/c21-12-14-6-8-15(9-7-14)13-24-19-11-17(10-18(25-19)20(22)23)16-4-2-1-3-5-16/h1-10,17,19,21H,11-13H2,(H,22,23)/t17-,19+/m1/s1.
What are the key properties of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6670475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).