ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate

C12H16O4 — CID 73293860

IUPACethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](c1ccco1)[C@@H](C)O
InChIInChI=1S/C12H16O4/c1-3-15-12(14)7-6-10(9(2)13)11-5-4-8-16-11/h4-10,13H,3H2,1-2H3/b7-6+/t9-,10+/m1/s1
InChIKeyUVKHQMHMBCGWOS-YJOJJWFDSA-N
MW224.26 g/mol
LogP1.86
Rot. Bonds5

About ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate

ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate (PubChem CID 73293860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate
PubChem CID73293860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](c1ccco1)[C@@H](C)O
InChIInChI=1S/C12H16O4/c1-3-15-12(14)7-6-10(9(2)13)11-5-4-8-16-11/h4-10,13H,3H2,1-2H3/b7-6+/t9-,10+/m1/s1
InChIKeyUVKHQMHMBCGWOS-YJOJJWFDSA-N
XLogP1.86
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate (CID 73293860) is ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate is CCOC(=O)/C=C/[C@H](c1ccco1)[C@@H](C)O.
What is the InChIKey of ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate?
The InChIKey is UVKHQMHMBCGWOS-YJOJJWFDSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-12(14)7-6-10(9(2)13)11-5-4-8-16-11/h4-10,13H,3H2,1-2H3/b7-6+/t9-,10+/m1/s1.
What are the key properties of ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate?
ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate is sourced from PubChem (CID 73293860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).