(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one

C13H16O5 — CID 146399166

IUPAC(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one
SMILESCC1/C(=C\c2ccco2)C(=O)OC(C)(C)OC1O
InChIInChI=1S/C13H16O5/c1-8-10(7-9-5-4-6-16-9)12(15)18-13(2,3)17-11(8)14/h4-8,11,14H,1-3H3/b10-7+
InChIKeyUVDYUXFIMVCDGG-JXMROGBWSA-N
MW252.27 g/mol
LogP1.93
Rot. Bonds1

About (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one

(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one (PubChem CID 146399166) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one.

Molecular Properties

Compound Name(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one
PubChem CID146399166
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one
SMILESCC1/C(=C\c2ccco2)C(=O)OC(C)(C)OC1O
InChIInChI=1S/C13H16O5/c1-8-10(7-9-5-4-6-16-9)12(15)18-13(2,3)17-11(8)14/h4-8,11,14H,1-3H3/b10-7+
InChIKeyUVDYUXFIMVCDGG-JXMROGBWSA-N
XLogP1.93
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one?
The IUPAC name of (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one (CID 146399166) is (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one.
What is the SMILES notation for (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one?
The canonical SMILES for (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one is CC1/C(=C\c2ccco2)C(=O)OC(C)(C)OC1O.
What is the InChIKey of (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one?
The InChIKey is UVDYUXFIMVCDGG-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-10(7-9-5-4-6-16-9)12(15)18-13(2,3)17-11(8)14/h4-8,11,14H,1-3H3/b10-7+.
What are the key properties of (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one?
(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one has a molecular weight of 252.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one is sourced from PubChem (CID 146399166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).