ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate

C18H19NO6 — CID 25193759

IUPACethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)c1C=O
InChIInChI=1S/C18H19NO6/c1-2-23-17(22)15-13(9-20)12(8-19-15)16-14(21)10-24-18(25-16)11-6-4-3-5-7-11/h3-9,14,16,18-19,21H,2,10H2,1H3/t14-,16+,18-/m1/s1
InChIKeyFAHHYEMHAGSLQE-UWWQBHOKSA-N
MW345.35 g/mol
LogP2.15
Rot. Bonds5

About ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate

ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 25193759) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID25193759
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)c1C=O
InChIInChI=1S/C18H19NO6/c1-2-23-17(22)15-13(9-20)12(8-19-15)16-14(21)10-24-18(25-16)11-6-4-3-5-7-11/h3-9,14,16,18-19,21H,2,10H2,1H3/t14-,16+,18-/m1/s1
InChIKeyFAHHYEMHAGSLQE-UWWQBHOKSA-N
XLogP2.15
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25193554
ethyl (E)-3-[(2R,3R)-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]prop-2-enoate
CID 11278641
ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate
CID 177394810
diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 164683109
ethyl 2-[[(1S,3R,8S,10R,12S,13R)-12-ethenyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]acetate
CID 177445588
[(4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] formate
CID 100924061
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate (CID 25193759) is ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc([C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)c1C=O.
What is the InChIKey of ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is FAHHYEMHAGSLQE-UWWQBHOKSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-23-17(22)15-13(9-20)12(8-19-15)16-14(21)10-24-18(25-16)11-6-4-3-5-7-11/h3-9,14,16,18-19,21H,2,10H2,1H3/t14-,16+,18-/m1/s1.
What are the key properties of ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate?
ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 25193759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).