(6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione

C32H34O6 — CID 118015107

IUPAC(6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione
SMILESCC(=O)C1C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C)cc4)C3(C)C(C)C2(C)CC1C
InChIInChI=1S/C32H34O6/c1-16-10-12-20(13-11-16)14-22-21-8-7-9-23(34)25(21)27(35)26-29(37)32(38)28(36)24(18(3)33)17(2)15-30(32,5)19(4)31(22,26)6/h7-14,17,19,24,34-35,38H,15H2,1-6H3/b22-14+
InChIKeyKAXMEHSZNUEBKU-HYARGMPZSA-N
MW514.62 g/mol
LogP5.30
Rot. Bonds2

About (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione

(6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione (PubChem CID 118015107) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione.

Molecular Properties

Compound Name(6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione
PubChem CID118015107
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name(6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione
SMILESCC(=O)C1C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C)cc4)C3(C)C(C)C2(C)CC1C
InChIInChI=1S/C32H34O6/c1-16-10-12-20(13-11-16)14-22-21-8-7-9-23(34)25(21)27(35)26-29(37)32(38)28(36)24(18(3)33)17(2)15-30(32,5)19(4)31(22,26)6/h7-14,17,19,24,34-35,38H,15H2,1-6H3/b22-14+
InChIKeyKAXMEHSZNUEBKU-HYARGMPZSA-N
XLogP5.30
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-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 (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione?
The IUPAC name of (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione (CID 118015107) is (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione.
What is the SMILES notation for (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione?
The canonical SMILES for (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione is CC(=O)C1C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C)cc4)C3(C)C(C)C2(C)CC1C.
What is the InChIKey of (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione?
The InChIKey is KAXMEHSZNUEBKU-HYARGMPZSA-N. The full InChI is InChI=1S/C32H34O6/c1-16-10-12-20(13-11-16)14-22-21-8-7-9-23(34)25(21)27(35)26-29(37)32(38)28(36)24(18(3)33)17(2)15-30(32,5)19(4)31(22,26)6/h7-14,17,19,24,34-35,38H,15H2,1-6H3/b22-14+.
What are the key properties of (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione?
(6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione has a molecular weight of 514.62 g/mol, XLogP of 5.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-acetyl-10,11,12a-trihydroxy-3,4a,5,5a-tetramethyl-6-[(4-methylphenyl)methylidene]-2,3,4,5-tetrahydrotetracene-1,12-dione is sourced from PubChem (CID 118015107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).