diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate

C19H20O6 — CID 126685726

IUPACdiethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)OCC)OC(O)(C(=O)OCC)C2)cc1
InChIInChI=1S/C19H20O6/c1-4-13-7-9-14(10-8-13)15-11-16(17(20)23-5-2)25-19(22,12-15)18(21)24-6-3/h1,7-11,15,22H,5-6,12H2,2-3H3/t15-,19?/m1/s1
InChIKeyZECIFLARTLDEJM-NYRJJRHWSA-N
MW344.36 g/mol
LogP1.87
Rot. Bonds5

About diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate

diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate (PubChem CID 126685726) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
PubChem CID126685726
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namediethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)OCC)OC(O)(C(=O)OCC)C2)cc1
InChIInChI=1S/C19H20O6/c1-4-13-7-9-14(10-8-13)15-11-16(17(20)23-5-2)25-19(22,12-15)18(21)24-6-3/h1,7-11,15,22H,5-6,12H2,2-3H3/t15-,19?/m1/s1
InChIKeyZECIFLARTLDEJM-NYRJJRHWSA-N
XLogP1.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24746678
(2R,4R)-allyl 4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
CID 24746688
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195734
(2R,3R,4S)-allyl 2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195760
(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902718
3-O-ethyl 6-O-methyl (2S,3S,4R)-2-hydroxy-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate
CID 101808432
1-O-tert-butyl 6-O-ethyl (E,4R,5R)-4-benzyl-5-hydroxyhex-2-enedioate
CID 89595414
Diethyl 4-(4-fluorophenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
CID 73673569
Diethyl 2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2,6-dicarboxylate
CID 73673570
Ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate
CID 118351346

Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate?
The IUPAC name of diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate (CID 126685726) is diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate.
What is the SMILES notation for diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate?
The canonical SMILES for diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate is C#Cc1ccc([C@@H]2C=C(C(=O)OCC)OC(O)(C(=O)OCC)C2)cc1.
What is the InChIKey of diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate?
The InChIKey is ZECIFLARTLDEJM-NYRJJRHWSA-N. The full InChI is InChI=1S/C19H20O6/c1-4-13-7-9-14(10-8-13)15-11-16(17(20)23-5-2)25-19(22,12-15)18(21)24-6-3/h1,7-11,15,22H,5-6,12H2,2-3H3/t15-,19?/m1/s1.
What are the key properties of diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate?
diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate has a molecular weight of 344.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate is sourced from PubChem (CID 126685726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).