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

C17H21ClO5 — CID 23902856

IUPAC(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(Cl)cc2)[C@H]1CCCO
InChIInChI=1S/C17H21ClO5/c1-2-22-17-13(4-3-9-19)14(10-15(23-17)16(20)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,19H,2-4,9H2,1H3,(H,20,21)/t13-,14-,17-/m1/s1
InChIKeyUBDKOFVRJWXQKF-CKEIUWERSA-N
MW340.80 g/mol
LogP3.17
Rot. Bonds7

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

(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23902856) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23902856
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Name(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(Cl)cc2)[C@H]1CCCO
InChIInChI=1S/C17H21ClO5/c1-2-22-17-13(4-3-9-19)14(10-15(23-17)16(20)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,19H,2-4,9H2,1H3,(H,20,21)/t13-,14-,17-/m1/s1
InChIKeyUBDKOFVRJWXQKF-CKEIUWERSA-N
XLogP3.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23902856) is (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(Cl)cc2)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UBDKOFVRJWXQKF-CKEIUWERSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-2-22-17-13(4-3-9-19)14(10-15(23-17)16(20)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,19H,2-4,9H2,1H3,(H,20,21)/t13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 340.80 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23902856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).