[(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate

C26H45ClO3Si — CID 99772040

About [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate

[(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate (PubChem CID 99772040) has the molecular formula C26H45ClO3Si and a molecular weight of 469.18 g/mol. Its IUPAC name is [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate
• PubChem CID: 99772040
• Molecular Formula: C26H45ClO3Si
• Molecular Weight: 469.18 g/mol
• Exact Mass: 468.28
• IUPAC Name: [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate
• SMILES: CC1(C)/C2=C/C[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]3(C)[C@@H](OC(=O)CCl)C[C@H]1CC2
• InChI: InChI=1S/C26H45ClO3Si/c1-24(2,3)31(7,8)30-21-10-9-15-26(6)20(21)14-13-18-11-12-19(25(18,4)5)16-22(26)29-23(28)17-27/h13,19-22H,9-12,14-17H2,1-8H3/b18-13+/t19-,20+,21+,22+,26-/m1/s1
• InChIKey: DWJZWKHFYVIJBX-DMPVVJLLSA-N
• XLogP: 7.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.18
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate?

The IUPAC name of [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate (CID 99772040) is [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate.

What is the SMILES notation for [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate?

The canonical SMILES for [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate is CC1(C)/C2=C/C[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]3(C)[C@@H](OC(=O)CCl)C[C@H]1CC2.

What is the InChIKey of [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate?

The InChIKey is DWJZWKHFYVIJBX-DMPVVJLLSA-N. The full InChI is InChI=1S/C26H45ClO3Si/c1-24(2,3)31(7,8)30-21-10-9-15-26(6)20(21)14-13-18-11-12-19(25(18,4)5)16-22(26)29-23(28)17-27/h13,19-22H,9-12,14-17H2,1-8H3/b18-13+/t19-,20+,21+,22+,26-/m1/s1.

What are the key properties of [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate?

[(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate has a molecular weight of 469.18 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate is sourced from PubChem (CID 99772040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).