(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C19H22O5 — CID 24746678

IUPAC(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C19H22O5/c1-3-13-7-9-14(10-8-13)16-12-17(18(21)22)24-19(23-4-2)15(16)6-5-11-20/h1,7-10,12,15-16,19-20H,4-6,11H2,2H3,(H,21,22)/t15-,16-,19-/m0/s1
InChIKeyQGNHUGAFBJOOTF-BXWFABGCSA-N
MW330.38 g/mol
LogP2.50
Rot. Bonds7

About (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 24746678) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID24746678
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C19H22O5/c1-3-13-7-9-14(10-8-13)16-12-17(18(21)22)24-19(23-4-2)15(16)6-5-11-20/h1,7-10,12,15-16,19-20H,4-6,11H2,2H3,(H,21,22)/t15-,16-,19-/m0/s1
InChIKeyQGNHUGAFBJOOTF-BXWFABGCSA-N
XLogP2.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-cyclohexyl-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195756
(2S,4S)-allyl 2-(4-(hydroxymethyl)benzyloxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 6670474
(2S,4S)-2-(4-(hydroxymethyl)benzyloxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6670475
(2S,4S)-2-(4-(hydroxymethyl)benzyloxy)-4-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195741
(2S,4S)-4-(4-ethynylphenyl)-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195757
(2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195819
(2S,4S)-allyl 4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195823
(2S,3S,4R)-allyl 2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195837
(2S,4S)-allyl 4-(4-ethynylphenyl)-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195838
(2S,4R)-allyl 4-cyclohexyl-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195862
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23847014
(2R,4R)-2-(4-hydroxybutoxy)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24746680

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 24746678) is (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1.
What is the InChIKey of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QGNHUGAFBJOOTF-BXWFABGCSA-N. The full InChI is InChI=1S/C19H22O5/c1-3-13-7-9-14(10-8-13)16-12-17(18(21)22)24-19(23-4-2)15(16)6-5-11-20/h1,7-10,12,15-16,19-20H,4-6,11H2,2H3,(H,21,22)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 24746678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).