[3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate

C27H39BO5 — CID 156733804

About [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate

[3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate (PubChem CID 156733804) has the molecular formula C27H39BO5 and a molecular weight of 454.42 g/mol. Its IUPAC name is [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate.

Molecular Properties

• Compound Name: [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
• PubChem CID: 156733804
• Molecular Formula: C27H39BO5
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.29
• IUPAC Name: [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
• SMILES: CC(=O)Oc1cc(C(C)(C)C)cc2c1C1CC(B3OC(C)(C)C(C)(C)O3)=CCC1C(C)(C)O2
• InChI: InChI=1S/C27H39BO5/c1-16(29)30-21-13-17(24(2,3)4)14-22-23(21)19-15-18(11-12-20(19)25(5,6)31-22)28-32-26(7,8)27(9,10)33-28/h11,13-14,19-20H,12,15H2,1-10H3
• InChIKey: XMPIWYCAGJFCJL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?

The IUPAC name of [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate (CID 156733804) is [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate.

What is the SMILES notation for [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?

The canonical SMILES for [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate is CC(=O)Oc1cc(C(C)(C)C)cc2c1C1CC(B3OC(C)(C)C(C)(C)O3)=CCC1C(C)(C)O2.

What is the InChIKey of [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?

The InChIKey is XMPIWYCAGJFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BO5/c1-16(29)30-21-13-17(24(2,3)4)14-22-23(21)19-15-18(11-12-20(19)25(5,6)31-22)28-32-26(7,8)27(9,10)33-28/h11,13-14,19-20H,12,15H2,1-10H3.

What are the key properties of [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?

[3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate has a molecular weight of 454.42 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate is sourced from PubChem (CID 156733804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).