(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H20O5 — CID 23902718

IUPAC(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1
InChIInChI=1S/C18H20O5/c1-2-13-5-7-14(8-6-13)15-11-16(18(20)21)23-17(12-15)22-10-4-3-9-19/h1,5-8,11,15,17,19H,3-4,9-10,12H2,(H,20,21)/t15-,17+/m0/s1
InChIKeyBCVWLDHVDXAKCV-DOTOQJQBSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds7

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

(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23902718) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23902718
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1
InChIInChI=1S/C18H20O5/c1-2-13-5-7-14(8-6-13)15-11-16(18(20)21)23-17(12-15)22-10-4-3-9-19/h1,5-8,11,15,17,19H,3-4,9-10,12H2,(H,20,21)/t15-,17+/m0/s1
InChIKeyBCVWLDHVDXAKCV-DOTOQJQBSA-N
XLogP2.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23902718) is (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1.
What is the InChIKey of (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is BCVWLDHVDXAKCV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H20O5/c1-2-13-5-7-14(8-6-13)15-11-16(18(20)21)23-17(12-15)22-10-4-3-9-19/h1,5-8,11,15,17,19H,3-4,9-10,12H2,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23902718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).