(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one

C20H23NO7S — CID 129273282

IUPAC(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one
SMILES[H]/N=C/C(O)=C(CC(=O)c1ccc(C)c2c1OC1(CCS(=O)(=O)CC1)O2)\C(O)=C/C
InChIInChI=1S/C20H23NO7S/c1-3-15(22)14(17(24)11-21)10-16(23)13-5-4-12(2)18-19(13)28-20(27-18)6-8-29(25,26)9-7-20/h3-5,11,21-22,24H,6-10H2,1-2H3/b15-3+,17-14+,21-11+
InChIKeyVFOOHHVCIYDNIL-IHCBSMDJSA-N
MW421.47 g/mol
LogP3.17
Rot. Bonds5

About (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one

(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one (PubChem CID 129273282) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one.

Molecular Properties

Compound Name(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one
PubChem CID129273282
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one
SMILES[H]/N=C/C(O)=C(CC(=O)c1ccc(C)c2c1OC1(CCS(=O)(=O)CC1)O2)\C(O)=C/C
InChIInChI=1S/C20H23NO7S/c1-3-15(22)14(17(24)11-21)10-16(23)13-5-4-12(2)18-19(13)28-20(27-18)6-8-29(25,26)9-7-20/h3-5,11,21-22,24H,6-10H2,1-2H3/b15-3+,17-14+,21-11+
InChIKeyVFOOHHVCIYDNIL-IHCBSMDJSA-N
XLogP3.17
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one?
The IUPAC name of (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one (CID 129273282) is (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one.
What is the SMILES notation for (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one?
The canonical SMILES for (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one is [H]/N=C/C(O)=C(CC(=O)c1ccc(C)c2c1OC1(CCS(=O)(=O)CC1)O2)\C(O)=C/C.
What is the InChIKey of (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one?
The InChIKey is VFOOHHVCIYDNIL-IHCBSMDJSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-3-15(22)14(17(24)11-21)10-16(23)13-5-4-12(2)18-19(13)28-20(27-18)6-8-29(25,26)9-7-20/h3-5,11,21-22,24H,6-10H2,1-2H3/b15-3+,17-14+,21-11+.
What are the key properties of (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one?
(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one has a molecular weight of 421.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methyl-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one is sourced from PubChem (CID 129273282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).