methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C30H46O3 — CID 123614291

About methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 123614291) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 123614291
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: COC(=O)C12CCCC(C)C1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C30H46O3/c1-19-9-8-14-30(25(32)33-7)18-17-28(5)20(24(19)30)10-11-22-27(4)15-13-23(31)26(2,3)21(27)12-16-29(22,28)6/h10,19,21-22,24H,8-9,11-18H2,1-7H3
• InChIKey: WITYVOJKXVSUBE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 123614291) is methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)C12CCCC(C)C1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2.

What is the InChIKey of methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is WITYVOJKXVSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-19-9-8-14-30(25(32)33-7)18-17-28(5)20(24(19)30)10-11-22-27(4)15-13-23(31)26(2,3)21(27)12-16-29(22,28)6/h10,19,21-22,24H,8-9,11-18H2,1-7H3.

What are the key properties of methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 454.70 g/mol, XLogP of 7.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 123614291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).