ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate

C18H22O5 — CID 102262597

IUPACethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=C(C(C)(C)O)OC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H22O5/c1-4-22-16(19)14-11-15(18(2,3)21)23-17(20)13(14)10-12-8-6-5-7-9-12/h5-9,11,13-14,21H,4,10H2,1-3H3/t13-,14-/m1/s1
InChIKeyYDPKKYCIPYHZSQ-ZIAGYGMSSA-N
MW318.37 g/mol
LogP2.24
Rot. Bonds5

About ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate

ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate (PubChem CID 102262597) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate
PubChem CID102262597
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=C(C(C)(C)O)OC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H22O5/c1-4-22-16(19)14-11-15(18(2,3)21)23-17(20)13(14)10-12-8-6-5-7-9-12/h5-9,11,13-14,21H,4,10H2,1-3H3/t13-,14-/m1/s1
InChIKeyYDPKKYCIPYHZSQ-ZIAGYGMSSA-N
XLogP2.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 102287301
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CID 122214413
(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
CID 122214418
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ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
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ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate (CID 102262597) is ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate is CCOC(=O)[C@@H]1C=C(C(C)(C)O)OC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate?
The InChIKey is YDPKKYCIPYHZSQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-22-16(19)14-11-15(18(2,3)21)23-17(20)13(14)10-12-8-6-5-7-9-12/h5-9,11,13-14,21H,4,10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate?
ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate is sourced from PubChem (CID 102262597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).