(1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C22H38O2Si — CID 23254071

About (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 23254071) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
• PubChem CID: 23254071
• Molecular Formula: C22H38O2Si
• Molecular Weight: 362.63 g/mol
• Exact Mass: 362.26
• IUPAC Name: (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
• SMILES: C/C=C(/C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2O[Si](C)(C)C(C)(C)C)[C@]1(C)C=O
• InChI: InChI=1S/C22H38O2Si/c1-9-16(2)18-14-13-17-19(22(18,6)15-23)11-10-12-20(17)24-25(7,8)21(3,4)5/h9,13-15,17-20H,10-12H2,1-8H3/b16-9-/t17-,18-,19+,20+,22+/m0/s1
• InChIKey: REQRYPHIWJAUBS-VCIHVGETSA-N
• XLogP: 6.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.63
LogP ≤ 5	6.15
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 (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

The IUPAC name of (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 23254071) is (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

What is the SMILES notation for (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

The canonical SMILES for (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is C/C=C(/C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2O[Si](C)(C)C(C)(C)C)[C@]1(C)C=O.

What is the InChIKey of (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

The InChIKey is REQRYPHIWJAUBS-VCIHVGETSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-9-16(2)18-14-13-17-19(22(18,6)15-23)11-10-12-20(17)24-25(7,8)21(3,4)5/h9,13-15,17-20H,10-12H2,1-8H3/b16-9-/t17-,18-,19+,20+,22+/m0/s1.

What are the key properties of (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

(1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 362.63 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 23254071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).