(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione

C17H16Cl2O5 — CID 100994919

IUPAC(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
SMILESCOc1c(C)ccc2c1C(=O)[C@]1(Cl)CC(=O)C[C@H](OC)[C@]1(Cl)C2=O
InChIInChI=1S/C17H16Cl2O5/c1-8-4-5-10-12(13(8)24-3)15(22)16(18)7-9(20)6-11(23-2)17(16,19)14(10)21/h4-5,11H,6-7H2,1-3H3/t11-,16+,17-/m0/s1
InChIKeyYHDKMXYQGVNOEG-JECHBYEQSA-N
MW371.22 g/mol
LogP2.72
Rot. Bonds2

About (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione

(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione (PubChem CID 100994919) has the molecular formula C17H16Cl2O5 and a molecular weight of 371.22 g/mol. Its IUPAC name is (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione.

Molecular Properties

Compound Name(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
PubChem CID100994919
Molecular FormulaC17H16Cl2O5
Molecular Weight371.22 g/mol
Exact Mass370.04
IUPAC Name(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
SMILESCOc1c(C)ccc2c1C(=O)[C@]1(Cl)CC(=O)C[C@H](OC)[C@]1(Cl)C2=O
InChIInChI=1S/C17H16Cl2O5/c1-8-4-5-10-12(13(8)24-3)15(22)16(18)7-9(20)6-11(23-2)17(16,19)14(10)21/h4-5,11H,6-7H2,1-3H3/t11-,16+,17-/m0/s1
InChIKeyYHDKMXYQGVNOEG-JECHBYEQSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione 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 (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The IUPAC name of (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione (CID 100994919) is (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione.
What is the SMILES notation for (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The canonical SMILES for (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione is COc1c(C)ccc2c1C(=O)[C@]1(Cl)CC(=O)C[C@H](OC)[C@]1(Cl)C2=O.
What is the InChIKey of (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The InChIKey is YHDKMXYQGVNOEG-JECHBYEQSA-N. The full InChI is InChI=1S/C17H16Cl2O5/c1-8-4-5-10-12(13(8)24-3)15(22)16(18)7-9(20)6-11(23-2)17(16,19)14(10)21/h4-5,11H,6-7H2,1-3H3/t11-,16+,17-/m0/s1.
What are the key properties of (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione has a molecular weight of 371.22 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione is sourced from PubChem (CID 100994919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).