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

C25H46O3Si2 — CID 134982897

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

(5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 134982897) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

• Compound Name: (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
• PubChem CID: 134982897
• Molecular Formula: C25H46O3Si2
• Molecular Weight: 450.81 g/mol
• Exact Mass: 450.30
• IUPAC Name: (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
• SMILES: CC[C@@H](C/C=C\C[C@H]1[C@@H]2CC(=O)C([Si](C)(C)C)=C2C[C@H]1O[Si](C)(C)C(C)(C)C)OC
• InChI: InChI=1S/C25H46O3Si2/c1-11-18(27-5)14-12-13-15-19-20-16-22(26)24(29(6,7)8)21(20)17-23(19)28-30(9,10)25(2,3)4/h12-13,18-20,23H,11,14-17H2,1-10H3/b13-12-/t18-,19-,20-,23+/m0/s1
• InChIKey: TUEUHKWIEGHKNK-RXDYFVBXSA-N
• XLogP: 6.92
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.81
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?

The IUPAC name of (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 134982897) is (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

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

The canonical SMILES for (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC[C@@H](C/C=C\C[C@H]1[C@@H]2CC(=O)C([Si](C)(C)C)=C2C[C@H]1O[Si](C)(C)C(C)(C)C)OC.

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

The InChIKey is TUEUHKWIEGHKNK-RXDYFVBXSA-N. The full InChI is InChI=1S/C25H46O3Si2/c1-11-18(27-5)14-12-13-15-19-20-16-22(26)24(29(6,7)8)21(20)17-23(19)28-30(9,10)25(2,3)4/h12-13,18-20,23H,11,14-17H2,1-10H3/b13-12-/t18-,19-,20-,23+/m0/s1.

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

(5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 450.81 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 134982897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).