(7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one

C24H42O2Si — CID 166446008

About (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one

(7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one (PubChem CID 166446008) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one.

Molecular Properties

• Compound Name: (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one
• PubChem CID: 166446008
• Molecular Formula: C24H42O2Si
• Molecular Weight: 390.68 g/mol
• Exact Mass: 390.30
• IUPAC Name: (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one
• SMILES: C=CCCC12CCC(=O)[C@@H]1[C@H](C)C=C(O[Si](C(C)C)(C(C)C)C(C)C)C2C
• InChI: InChI=1S/C24H42O2Si/c1-10-11-13-24-14-12-21(25)23(24)19(8)15-22(20(24)9)26-27(16(2)3,17(4)5)18(6)7/h10,15-20,23H,1,11-14H2,2-9H3/t19-,20?,23+,24?/m1/s1
• InChIKey: QZJOUWPMGJHLHK-BPOHWNNBSA-N
• XLogP: 7.28
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.68
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one?

The IUPAC name of (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one (CID 166446008) is (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one.

What is the SMILES notation for (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one?

The canonical SMILES for (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one is C=CCCC12CCC(=O)[C@@H]1[C@H](C)C=C(O[Si](C(C)C)(C(C)C)C(C)C)C2C.

What is the InChIKey of (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one?

The InChIKey is QZJOUWPMGJHLHK-BPOHWNNBSA-N. The full InChI is InChI=1S/C24H42O2Si/c1-10-11-13-24-14-12-21(25)23(24)19(8)15-22(20(24)9)26-27(16(2)3,17(4)5)18(6)7/h10,15-20,23H,1,11-14H2,2-9H3/t19-,20?,23+,24?/m1/s1.

What are the key properties of (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one?

(7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one has a molecular weight of 390.68 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 166446008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).