(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one

C21H40O4Si2 — CID 11090935

About (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one

(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (PubChem CID 11090935) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

• Compound Name: (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
• PubChem CID: 11090935
• Molecular Formula: C21H40O4Si2
• Molecular Weight: 412.72 g/mol
• Exact Mass: 412.25
• IUPAC Name: (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
• SMILES: C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C
• InChI: InChI=1S/C21H40O4Si2/c1-13-15-10-11-21(3,25-27(7,8)9)16-12-17(24-26(4,5)6)14(2)18(16)19(15)23-20(13)22/h13-19H,10-12H2,1-9H3/t13-,14+,15-,16+,17-,18-,19-,21+/m0/s1
• InChIKey: RCLUOPBLFCCDOP-BDUWDVDHSA-N
• XLogP: 5.06
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?

The IUPAC name of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (CID 11090935) is (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

What is the SMILES notation for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?

The canonical SMILES for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C.

What is the InChIKey of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?

The InChIKey is RCLUOPBLFCCDOP-BDUWDVDHSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-13-15-10-11-21(3,25-27(7,8)9)16-12-17(24-26(4,5)6)14(2)18(16)19(15)23-20(13)22/h13-19H,10-12H2,1-9H3/t13-,14+,15-,16+,17-,18-,19-,21+/m0/s1.

What are the key properties of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?

(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one has a molecular weight of 412.72 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 11090935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).