(10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate

C29H36O8 — CID 162876459

About (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate

(10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate (PubChem CID 162876459) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate.

Molecular Properties

• Compound Name: (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate
• PubChem CID: 162876459
• Molecular Formula: C29H36O8
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.24
• IUPAC Name: (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate
• SMILES: C=CC1(C)CC(OC(=O)c2ccccc2)C2C3(C)CC(=O)C(O)C(C)(C)C3CC(OC(C)=O)C2(O)C1=O
• InChI: InChI=1S/C29H36O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,19-23,32,35H,1,13-15H2,2-6H3
• InChIKey: GWXJKVPZWHSFDX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate?

The IUPAC name of (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate (CID 162876459) is (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate.

What is the SMILES notation for (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate?

The canonical SMILES for (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate is C=CC1(C)CC(OC(=O)c2ccccc2)C2C3(C)CC(=O)C(O)C(C)(C)C3CC(OC(C)=O)C2(O)C1=O.

What is the InChIKey of (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate?

The InChIKey is GWXJKVPZWHSFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,19-23,32,35H,1,13-15H2,2-6H3.

What are the key properties of (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate?

(10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate has a molecular weight of 512.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate is sourced from PubChem (CID 162876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).