(3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one

C25H42O4Si — CID 57178725

About (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one

(3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one (PubChem CID 57178725) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one.

Molecular Properties

• Compound Name: (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one
• PubChem CID: 57178725
• Molecular Formula: C25H42O4Si
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.29
• IUPAC Name: (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one
• SMILES: C[C@H](CCC1=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C
• InChI: InChI=1S/C25H42O4Si/c1-17(19-13-14-20-21(26)10-9-15-24(19,20)5)11-12-18-16-25(6,22(27)28-18)29-30(7,8)23(2,3)4/h16-17,19-20H,9-15H2,1-8H3/t17-,19-,20?,24-,25-/m1/s1
• InChIKey: LAHCFLXEJBENGJ-CXIMMADUSA-N
• XLogP: 6.41
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	6.41
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 (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one?

The IUPAC name of (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one (CID 57178725) is (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one.

What is the SMILES notation for (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one?

The canonical SMILES for (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one is C[C@H](CCC1=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C.

What is the InChIKey of (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one?

The InChIKey is LAHCFLXEJBENGJ-CXIMMADUSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-17(19-13-14-20-21(26)10-9-15-24(19,20)5)11-12-18-16-25(6,22(27)28-18)29-30(7,8)23(2,3)4/h16-17,19-20H,9-15H2,1-8H3/t17-,19-,20?,24-,25-/m1/s1.

What are the key properties of (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one?

(3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one has a molecular weight of 434.69 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one is sourced from PubChem (CID 57178725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).