(3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate

C35H44O12 — CID 73079455

About (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate

(3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate (PubChem CID 73079455) has the molecular formula C35H44O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate.

Molecular Properties

• Compound Name: (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
• PubChem CID: 73079455
• Molecular Formula: C35H44O12
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.28
• IUPAC Name: (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
• SMILES: CC(=O)OC1C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C2=CC(C)(O)C1OC(C)=O
• InChI: InChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3
• InChIKey: MGQBTBLHNLYVIS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

The IUPAC name of (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate (CID 73079455) is (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate.

What is the SMILES notation for (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

The canonical SMILES for (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate is CC(=O)OC1C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C2=CC(C)(O)C1OC(C)=O.

What is the InChIKey of (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

The InChIKey is MGQBTBLHNLYVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3.

What are the key properties of (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

(3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate has a molecular weight of 656.73 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate is sourced from PubChem (CID 73079455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).