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

C17H22O5 — CID 6669070

IUPAC(2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1
InChIInChI=1S/C17H22O5/c1-11(2)14-7-15(17(19)20)22-16(8-14)21-10-13-5-3-12(9-18)4-6-13/h3-7,11,14,16,18H,8-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyPARMNDBBLXAASR-GOEBONIOSA-N
MW306.36 g/mol
LogP2.68
Rot. Bonds6

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

(2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6669070) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6669070
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1
InChIInChI=1S/C17H22O5/c1-11(2)14-7-15(17(19)20)22-16(8-14)21-10-13-5-3-12(9-18)4-6-13/h3-7,11,14,16,18H,8-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyPARMNDBBLXAASR-GOEBONIOSA-N
XLogP2.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6669070) is (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1.
What is the InChIKey of (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is PARMNDBBLXAASR-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(2)14-7-15(17(19)20)22-16(8-14)21-10-13-5-3-12(9-18)4-6-13/h3-7,11,14,16,18H,8-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6669070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).