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

C17H20O5 — CID 24746689

IUPAC(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C17H20O5/c18-9-11-1-3-12(4-2-11)10-21-16-8-14(13-5-6-13)7-15(22-16)17(19)20/h1-4,7,13-14,16,18H,5-6,8-10H2,(H,19,20)/t14-,16+/m0/s1
InChIKeySCYKYNNHSPPUNT-GOEBONIOSA-N
MW304.34 g/mol
LogP2.44
Rot. Bonds6

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

(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 24746689) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID24746689
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C17H20O5/c18-9-11-1-3-12(4-2-11)10-21-16-8-14(13-5-6-13)7-15(22-16)17(19)20/h1-4,7,13-14,16,18H,5-6,8-10H2,(H,19,20)/t14-,16+/m0/s1
InChIKeySCYKYNNHSPPUNT-GOEBONIOSA-N
XLogP2.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 24746689) is (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is SCYKYNNHSPPUNT-GOEBONIOSA-N. The full InChI is InChI=1S/C17H20O5/c18-9-11-1-3-12(4-2-11)10-21-16-8-14(13-5-6-13)7-15(22-16)17(19)20/h1-4,7,13-14,16,18H,5-6,8-10H2,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 24746689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).