[8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate

C20H18O6S4 — CID 58322017

IUPAC[8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILESCC(=O)Oc1c2c(c(OC(C)=O)c3c1SC(=C(C(C)=O)C(C)=O)S3)SC(=C(C)C)S2
InChIInChI=1S/C20H18O6S4/c1-7(2)19-27-15-13(25-10(5)23)17-18(14(16(15)28-19)26-11(6)24)30-20(29-17)12(8(3)21)9(4)22/h1-6H3
InChIKeyQTKUUOHRDUBCOO-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.57
Rot. Bonds4

About [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate

[8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (PubChem CID 58322017) has the molecular formula C20H18O6S4 and a molecular weight of 482.63 g/mol. Its IUPAC name is [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
PubChem CID58322017
Molecular FormulaC20H18O6S4
Molecular Weight482.63 g/mol
Exact Mass482.00
IUPAC Name[8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILESCC(=O)Oc1c2c(c(OC(C)=O)c3c1SC(=C(C(C)=O)C(C)=O)S3)SC(=C(C)C)S2
InChIInChI=1S/C20H18O6S4/c1-7(2)19-27-15-13(25-10(5)23)17-18(14(16(15)28-19)26-11(6)24)30-20(29-17)12(8(3)21)9(4)22/h1-6H3
InChIKeyQTKUUOHRDUBCOO-UHFFFAOYSA-N
XLogP5.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate 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 [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The IUPAC name of [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (CID 58322017) is [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.
What is the SMILES notation for [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The canonical SMILES for [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is CC(=O)Oc1c2c(c(OC(C)=O)c3c1SC(=C(C(C)=O)C(C)=O)S3)SC(=C(C)C)S2.
What is the InChIKey of [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The InChIKey is QTKUUOHRDUBCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S4/c1-7(2)19-27-15-13(25-10(5)23)17-18(14(16(15)28-19)26-11(6)24)30-20(29-17)12(8(3)21)9(4)22/h1-6H3.
What are the key properties of [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
[8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate has a molecular weight of 482.63 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is sourced from PubChem (CID 58322017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).