(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C16H16O4 — CID 98525501

IUPAC(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C(C)C[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1
InChIInChI=1S/C16H16O4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18)4-3-11(17)13(14)15(9)19/h3-4,9-10,17-18H,5-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyBGLKSSVALIQOIC-NXEZZACHSA-N
MW272.30 g/mol
LogP2.84
Rot. Bonds

About (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 98525501) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID98525501
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C(C)C[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1
InChIInChI=1S/C16H16O4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18)4-3-11(17)13(14)15(9)19/h3-4,9-10,17-18H,5-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyBGLKSSVALIQOIC-NXEZZACHSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione 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 (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 98525501) is (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is CC1=C(C)C[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1.
What is the InChIKey of (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is BGLKSSVALIQOIC-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16O4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18)4-3-11(17)13(14)15(9)19/h3-4,9-10,17-18H,5-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 272.30 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 98525501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).