(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde

C24H42O3Si — CID 134960919

About (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde

(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 134960919) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde
• PubChem CID: 134960919
• Molecular Formula: C24H42O3Si
• Molecular Weight: 406.68 g/mol
• Exact Mass: 406.29
• IUPAC Name: (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde
• SMILES: CC1=CCC[C@@H]2[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)C[C@H](C)[C@@]2(C)C=O
• InChI: InChI=1S/C24H42O3Si/c1-16(2)28(17(3)4,18(5)6)27-15-24-19(7)11-10-12-21(24)23(9,14-25)20(8)13-22(24)26/h11,14,16-18,20-21H,10,12-13,15H2,1-9H3/t20-,21-,23+,24-/m0/s1
• InChIKey: ARTSYDARKTXXKG-ZQRMPTRQSA-N
• XLogP: 6.34
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.68
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde?

The IUPAC name of (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde (CID 134960919) is (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde.

What is the SMILES notation for (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde?

The canonical SMILES for (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde is CC1=CCC[C@@H]2[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)C[C@H](C)[C@@]2(C)C=O.

What is the InChIKey of (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde?

The InChIKey is ARTSYDARKTXXKG-ZQRMPTRQSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-16(2)28(17(3)4,18(5)6)27-15-24-19(7)11-10-12-21(24)23(9,14-25)20(8)13-22(24)26/h11,14,16-18,20-21H,10,12-13,15H2,1-9H3/t20-,21-,23+,24-/m0/s1.

What are the key properties of (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde?

(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 406.68 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 134960919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).