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

C20H23NO8S — CID 129273279

IUPAC(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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(OC)c2c1OC1(CCS(=O)(=O)CC1)O2)\C(O)=C/C
InChIInChI=1S/C20H23NO8S/c1-3-14(22)13(16(24)11-21)10-15(23)12-4-5-17(27-2)19-18(12)28-20(29-19)6-8-30(25,26)9-7-20/h3-5,11,21-22,24H,6-10H2,1-2H3/b14-3+,16-13+,21-11+
InChIKeyZPCSVIPXJZDBHO-XCCSPUORSA-N
MW437.47 g/mol
LogP2.87
Rot. Bonds6

About (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one (PubChem CID 129273279) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one
PubChem CID129273279
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Name(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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(OC)c2c1OC1(CCS(=O)(=O)CC1)O2)\C(O)=C/C
InChIInChI=1S/C20H23NO8S/c1-3-14(22)13(16(24)11-21)10-15(23)12-4-5-17(27-2)19-18(12)28-20(29-19)6-8-30(25,26)9-7-20/h3-5,11,21-22,24H,6-10H2,1-2H3/b14-3+,16-13+,21-11+
InChIKeyZPCSVIPXJZDBHO-XCCSPUORSA-N
XLogP2.87
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one (CID 129273279) is (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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-methoxy-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-methoxy-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(OC)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-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one?
The InChIKey is ZPCSVIPXJZDBHO-XCCSPUORSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-3-14(22)13(16(24)11-21)10-15(23)12-4-5-17(27-2)19-18(12)28-20(29-19)6-8-30(25,26)9-7-20/h3-5,11,21-22,24H,6-10H2,1-2H3/b14-3+,16-13+,21-11+.
What are the key properties of (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-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-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one has a molecular weight of 437.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one is sourced from PubChem (CID 129273279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).