(4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C36H40O8 — CID 123808249

About (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123808249) has the molecular formula C36H40O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

• Compound Name: (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123808249
• Molecular Formula: C36H40O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.27
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(-c5ccc6c(c5)OCC6)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
• InChI: InChI=1S/C36H40O8/c1-16(2)21-13-22(20-9-8-19-10-11-44-24(19)12-20)29(38)26-23(21)14-34(6)15-35(7)27(17(3)4)30(39)25(18(5)37)32(41)36(35,43)33(42)28(34)31(26)40/h8-9,12-13,16-17,25,27-28,38,43H,10-11,14-15H2,1-7H3/t25?,27?,28?,34-,35-,36+/m1/s1
• InChIKey: BALDRFVDOWJPNN-VWIBODRZSA-N
• XLogP: 4.82
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The IUPAC name of (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123808249) is (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(-c5ccc6c(c5)OCC6)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O.

What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is BALDRFVDOWJPNN-VWIBODRZSA-N. The full InChI is InChI=1S/C36H40O8/c1-16(2)21-13-22(20-9-8-19-10-11-44-24(19)12-20)29(38)26-23(21)14-34(6)15-35(7)27(17(3)4)30(39)25(18(5)37)32(41)36(35,43)33(42)28(34)31(26)40/h8-9,12-13,16-17,25,27-28,38,43H,10-11,14-15H2,1-7H3/t25?,27?,28?,34-,35-,36+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

(4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 600.71 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123808249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).