dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

C36H54O8 — CID 163000804

About dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (PubChem CID 163000804) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• PubChem CID: 163000804
• Molecular Formula: C36H54O8
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.38
• IUPAC Name: dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• SMILES: COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C(=O)OC)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C36H54O8/c1-21(37)43-25-20-32(5)26-12-11-23-24-19-31(3,4)15-17-36(24,30(40)42-10)18-16-33(23,6)34(26,7)14-13-27(32)35(8,29(39)41-9)28(25)44-22(2)38/h11,24-28H,12-20H2,1-10H3
• InChIKey: QIMIRBUPDQBHAU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The IUPAC name of dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (CID 163000804) is dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

What is the SMILES notation for dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The canonical SMILES for dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C(=O)OC)C4CCC3(C)C1(C)CC2.

What is the InChIKey of dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The InChIKey is QIMIRBUPDQBHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O8/c1-21(37)43-25-20-32(5)26-12-11-23-24-19-31(3,4)15-17-36(24,30(40)42-10)18-16-33(23,6)34(26,7)14-13-27(32)35(8,29(39)41-9)28(25)44-22(2)38/h11,24-28H,12-20H2,1-10H3.

What are the key properties of dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate has a molecular weight of 614.82 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 163000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).