methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate

C19H32O5Si — CID 12041839

About methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate

methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate (PubChem CID 12041839) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
• PubChem CID: 12041839
• Molecular Formula: C19H32O5Si
• Molecular Weight: 368.55 g/mol
• Exact Mass: 368.20
• IUPAC Name: methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
• SMILES: COC(=O)[C@@]12C(=O)CC[C@](C)(O)C1=CCC[C@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H32O5Si/c1-17(2,3)25(6,7)24-15-10-8-9-13-18(4,22)12-11-14(20)19(13,15)16(21)23-5/h9,15,22H,8,10-12H2,1-7H3/t15-,18+,19-/m1/s1
• InChIKey: NHQQNICOWKYTJH-AYOQOUSVSA-N
• XLogP: 3.37
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?

The IUPAC name of methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate (CID 12041839) is methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate.

What is the SMILES notation for methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?

The canonical SMILES for methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C(=O)CC[C@](C)(O)C1=CCC[C@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?

The InChIKey is NHQQNICOWKYTJH-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-17(2,3)25(6,7)24-15-10-8-9-13-18(4,22)12-11-14(20)19(13,15)16(21)23-5/h9,15,22H,8,10-12H2,1-7H3/t15-,18+,19-/m1/s1.

What are the key properties of methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?

methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate has a molecular weight of 368.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,4aS,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate is sourced from PubChem (CID 12041839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).