(3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C21H34O3Si — CID 45277688

About (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 45277688) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

• Compound Name: (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• PubChem CID: 45277688
• Molecular Formula: C21H34O3Si
• Molecular Weight: 362.59 g/mol
• Exact Mass: 362.23
• IUPAC Name: (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES: C=C1C(=O)O[C@@H]2[C@H]3[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(C)=CC[C@@H]12
• InChI: InChI=1S/C21H34O3Si/c1-12-9-10-15-13(2)20(22)23-19(15)18-14(3)17(11-16(12)18)24-25(7,8)21(4,5)6/h9,14-19H,2,10-11H2,1,3-8H3/t14-,15+,16+,17-,18+,19+/m1/s1
• InChIKey: IKJOCRWMCRGGJM-ATNRFADISA-N
• XLogP: 5.10
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?

The IUPAC name of (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 45277688) is (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

What is the SMILES notation for (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?

The canonical SMILES for (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@@H]2[C@H]3[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(C)=CC[C@@H]12.

What is the InChIKey of (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?

The InChIKey is IKJOCRWMCRGGJM-ATNRFADISA-N. The full InChI is InChI=1S/C21H34O3Si/c1-12-9-10-15-13(2)20(22)23-19(15)18-14(3)17(11-16(12)18)24-25(7,8)21(4,5)6/h9,14-19H,2,10-11H2,1,3-8H3/t14-,15+,16+,17-,18+,19+/m1/s1.

What are the key properties of (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?

(3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 362.59 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 45277688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).