(4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one

C23H40O4Si — CID 134839993

About (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one

(4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one (PubChem CID 134839993) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one.

Molecular Properties

• Compound Name: (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
• PubChem CID: 134839993
• Molecular Formula: C23H40O4Si
• Molecular Weight: 408.66 g/mol
• Exact Mass: 408.27
• IUPAC Name: (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
• SMILES: C=CC[C@@]12CC(=O)C=C1[C@@](C)(COCOC)[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C2
• InChI: InChI=1S/C23H40O4Si/c1-10-11-23-13-18(24)12-20(23)22(6,15-26-16-25-7)17(2)19(14-23)27-28(8,9)21(3,4)5/h10,12,17,19H,1,11,13-16H2,2-9H3/t17-,19?,22-,23-/m0/s1
• InChIKey: QGJDTNFXDQYUCD-OAHSLHIMSA-N
• XLogP: 5.51
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?

The IUPAC name of (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one (CID 134839993) is (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one.

What is the SMILES notation for (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?

The canonical SMILES for (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one is C=CC[C@@]12CC(=O)C=C1[C@@](C)(COCOC)[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C2.

What is the InChIKey of (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?

The InChIKey is QGJDTNFXDQYUCD-OAHSLHIMSA-N. The full InChI is InChI=1S/C23H40O4Si/c1-10-11-23-13-18(24)12-20(23)22(6,15-26-16-25-7)17(2)19(14-23)27-28(8,9)21(3,4)5/h10,12,17,19H,1,11,13-16H2,2-9H3/t17-,19?,22-,23-/m0/s1.

What are the key properties of (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?

(4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one has a molecular weight of 408.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one is sourced from PubChem (CID 134839993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).