(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C24H46O3Si2 — CID 11048429

About (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 11048429) has the molecular formula C24H46O3Si2 and a molecular weight of 438.80 g/mol. Its IUPAC name is (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

• Compound Name: (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
• PubChem CID: 11048429
• Molecular Formula: C24H46O3Si2
• Molecular Weight: 438.80 g/mol
• Exact Mass: 438.30
• IUPAC Name: (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
• SMILES: CCCCC1=C2[C@H](CC1=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H46O3Si2/c1-12-13-14-18-19(25)15-17-16-20(26-28(8,9)23(2,3)4)22(21(17)18)27-29(10,11)24(5,6)7/h17,20,22H,12-16H2,1-11H3/t17-,20+,22-/m1/s1
• InChIKey: BTAJQAIKJFJJHW-PIPMEXSNSA-N
• XLogP: 7.25
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.80
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?

The IUPAC name of (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 11048429) is (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

What is the SMILES notation for (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?

The canonical SMILES for (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCCCC1=C2[C@H](CC1=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?

The InChIKey is BTAJQAIKJFJJHW-PIPMEXSNSA-N. The full InChI is InChI=1S/C24H46O3Si2/c1-12-13-14-18-19(25)15-17-16-20(26-28(8,9)23(2,3)4)22(21(17)18)27-29(10,11)24(5,6)7/h17,20,22H,12-16H2,1-11H3/t17-,20+,22-/m1/s1.

What are the key properties of (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?

(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 438.80 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 11048429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).