ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate

C14H16O4 — CID 122535952

IUPACethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](C2=CC[C@@H](C=O)O2)C=C1
InChIInChI=1S/C14H16O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3,5-6,8-10,12H,2,4,7H2,1H3/t10-,12-/m0/s1
InChIKeyPNGHFYNYOTZDGO-JQWIXIFHSA-N
MW248.28 g/mol
LogP1.92
Rot. Bonds4

About ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate

ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 122535952) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate
PubChem CID122535952
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](C2=CC[C@@H](C=O)O2)C=C1
InChIInChI=1S/C14H16O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3,5-6,8-10,12H,2,4,7H2,1H3/t10-,12-/m0/s1
InChIKeyPNGHFYNYOTZDGO-JQWIXIFHSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate (CID 122535952) is ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CC[C@@H](C2=CC[C@@H](C=O)O2)C=C1.
What is the InChIKey of ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is PNGHFYNYOTZDGO-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3,5-6,8-10,12H,2,4,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate?
ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 122535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).