methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate

C19H34O3Si — CID 11405015

About methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate

methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate (PubChem CID 11405015) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate
• PubChem CID: 11405015
• Molecular Formula: C19H34O3Si
• Molecular Weight: 338.56 g/mol
• Exact Mass: 338.23
• IUPAC Name: methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate
• SMILES: COC(=O)C[C@@H](C)[C@]12CCC[C@H]1CC=C2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H34O3Si/c1-14(13-17(20)21-5)19-12-8-9-15(19)10-11-16(19)22-23(6,7)18(2,3)4/h11,14-15H,8-10,12-13H2,1-7H3/t14-,15+,19-/m1/s1
• InChIKey: IQLHKWPUJNKCFO-ZRGWGRIASA-N
• XLogP: 5.28
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate?

The IUPAC name of methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate (CID 11405015) is methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate.

What is the SMILES notation for methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate?

The canonical SMILES for methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate is COC(=O)C[C@@H](C)[C@]12CCC[C@H]1CC=C2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate?

The InChIKey is IQLHKWPUJNKCFO-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H34O3Si/c1-14(13-17(20)21-5)19-12-8-9-15(19)10-11-16(19)22-23(6,7)18(2,3)4/h11,14-15H,8-10,12-13H2,1-7H3/t14-,15+,19-/m1/s1.

What are the key properties of methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate?

methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate has a molecular weight of 338.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate is sourced from PubChem (CID 11405015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).