1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde

C33H56O2Si — CID 91733318

About 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde

1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde (PubChem CID 91733318) has the molecular formula C33H56O2Si and a molecular weight of 512.90 g/mol. Its IUPAC name is 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde.

Molecular Properties

• Compound Name: 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
• PubChem CID: 91733318
• Molecular Formula: C33H56O2Si
• Molecular Weight: 512.90 g/mol
• Exact Mass: 512.40
• IUPAC Name: 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
• SMILES: CC1CCC2(C=O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C33H56O2Si/c1-22-13-18-33(21-34)20-19-31(6)24(28(33)23(22)2)11-12-26-30(5)16-15-27(35-36(8,9)10)29(3,4)25(30)14-17-32(26,31)7/h11,21-23,25-28H,12-20H2,1-10H3
• InChIKey: DPRCZECAUZRWCQ-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.90
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde?

The IUPAC name of 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde (CID 91733318) is 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde.

What is the SMILES notation for 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde?

The canonical SMILES for 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde is CC1CCC2(C=O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde?

The InChIKey is DPRCZECAUZRWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O2Si/c1-22-13-18-33(21-34)20-19-31(6)24(28(33)23(22)2)11-12-26-30(5)16-15-27(35-36(8,9)10)29(3,4)25(30)14-17-32(26,31)7/h11,21-23,25-28H,12-20H2,1-10H3.

What are the key properties of 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde?

1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde has a molecular weight of 512.90 g/mol, XLogP of 9.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde is sourced from PubChem (CID 91733318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).