(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one

C20H34O2Si — CID 162786837

About (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 162786837) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

• Compound Name: (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one
• PubChem CID: 162786837
• Molecular Formula: C20H34O2Si
• Molecular Weight: 334.58 g/mol
• Exact Mass: 334.23
• IUPAC Name: (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one
• SMILES: CC(C)=CC[C@]12CCC(=O)C=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H34O2Si/c1-15(2)10-12-20-13-11-17(21)14-16(20)8-9-18(20)22-23(6,7)19(3,4)5/h10,14,18H,8-9,11-13H2,1-7H3/t18-,20-/m0/s1
• InChIKey: QRZHLQFUSSPORL-ICSRJNTNSA-N
• XLogP: 5.80
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.58
LogP ≤ 5	5.80
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 (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one?

The IUPAC name of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 162786837) is (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

What is the SMILES notation for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one?

The canonical SMILES for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)=CC[C@]12CCC(=O)C=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one?

The InChIKey is QRZHLQFUSSPORL-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-15(2)10-12-20-13-11-17(21)14-16(20)8-9-18(20)22-23(6,7)19(3,4)5/h10,14,18H,8-9,11-13H2,1-7H3/t18-,20-/m0/s1.

What are the key properties of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one?

(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 334.58 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 162786837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).