(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate

C37H48O12 — CID 78075281

About (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate

(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate (PubChem CID 78075281) has the molecular formula C37H48O12 and a molecular weight of 684.78 g/mol. Its IUPAC name is (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate.

Molecular Properties

• Compound Name: (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
• PubChem CID: 78075281
• Molecular Formula: C37H48O12
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.31
• IUPAC Name: (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
• SMILES: CC(=O)OC1C(C)=CC2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C37H48O12/c1-20-16-17-36(9,10)34(47-26(7)41)32(45-24(5)39)31(44-23(4)38)21(2)18-29-30(48-35(43)28-14-12-11-13-15-28)22(3)19-37(29,49-27(8)42)33(20)46-25(6)40/h11-18,20,22,29-34H,19H2,1-10H3
• InChIKey: RYTCSZQAOPLOBB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

The IUPAC name of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate (CID 78075281) is (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate.

What is the SMILES notation for (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

The canonical SMILES for (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate is CC(=O)OC1C(C)=CC2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

The InChIKey is RYTCSZQAOPLOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O12/c1-20-16-17-36(9,10)34(47-26(7)41)32(45-24(5)39)31(44-23(4)38)21(2)18-29-30(48-35(43)28-14-12-11-13-15-28)22(3)19-37(29,49-27(8)42)33(20)46-25(6)40/h11-18,20,22,29-34H,19H2,1-10H3.

What are the key properties of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate?

(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate has a molecular weight of 684.78 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate is sourced from PubChem (CID 78075281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).