(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione

C15H12Cl2O6 — CID 23260534

IUPAC(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione
SMILESCO[C@@H]1CC(=O)C[C@@H]2C(=O)c3c(O)c(Cl)cc(O)c3C(=O)[C@@]21Cl
InChIInChI=1S/C15H12Cl2O6/c1-23-9-3-5(18)2-6-12(20)11-10(14(22)15(6,9)17)8(19)4-7(16)13(11)21/h4,6,9,19,21H,2-3H2,1H3/t6-,9-,15-/m1/s1
InChIKeyNUJTXWDIMIKBBT-VCESJLBLSA-N
MW359.16 g/mol
LogP2.10
Rot. Bonds1

About (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione

(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione (PubChem CID 23260534) has the molecular formula C15H12Cl2O6 and a molecular weight of 359.16 g/mol. Its IUPAC name is (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione.

Molecular Properties

Compound Name(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione
PubChem CID23260534
Molecular FormulaC15H12Cl2O6
Molecular Weight359.16 g/mol
Exact Mass358.00
IUPAC Name(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione
SMILESCO[C@@H]1CC(=O)C[C@@H]2C(=O)c3c(O)c(Cl)cc(O)c3C(=O)[C@@]21Cl
InChIInChI=1S/C15H12Cl2O6/c1-23-9-3-5(18)2-6-12(20)11-10(14(22)15(6,9)17)8(19)4-7(16)13(11)21/h4,6,9,19,21H,2-3H2,1H3/t6-,9-,15-/m1/s1
InChIKeyNUJTXWDIMIKBBT-VCESJLBLSA-N
XLogP2.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-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 (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione?
The IUPAC name of (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione (CID 23260534) is (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione.
What is the SMILES notation for (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione?
The canonical SMILES for (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione is CO[C@@H]1CC(=O)C[C@@H]2C(=O)c3c(O)c(Cl)cc(O)c3C(=O)[C@@]21Cl.
What is the InChIKey of (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione?
The InChIKey is NUJTXWDIMIKBBT-VCESJLBLSA-N. The full InChI is InChI=1S/C15H12Cl2O6/c1-23-9-3-5(18)2-6-12(20)11-10(14(22)15(6,9)17)8(19)4-7(16)13(11)21/h4,6,9,19,21H,2-3H2,1H3/t6-,9-,15-/m1/s1.
What are the key properties of (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione?
(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione has a molecular weight of 359.16 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione is sourced from PubChem (CID 23260534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).