(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one

C₃₃H₃₄BNO₄ — CID 155936478

About (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one

(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one (PubChem CID 155936478) has the molecular formula C₃₃H₃₄BNO₄ and a molecular weight of 519.45 g/mol. Its IUPAC name is (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one.

Molecular Properties

• Compound Name: (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one
• PubChem CID: 155936478
• Molecular Formula: C₃₃H₃₄BNO₄
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.26
• IUPAC Name: (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one
• SMILES: CC1(C)OB([C@]2(c3ccccc3)c3c(n(Cc4ccccc4)c4ccccc34)C[C@H]3COC(=O)[C@@H]32)OC1(C)C
• InChI: InChI=1S/C33H34BNO4/c1-31(2)32(3,4)39-34(38-31)33(24-15-9-6-10-16-24)28-23(21-37-30(28)36)19-27-29(33)25-17-11-12-18-26(25)35(27)20-22-13-7-5-8-14-22/h5-18,23,28H,19-21H2,1-4H3/t23-,28+,33-/m0/s1
• InChIKey: NIYHUVQMWZULRT-NTNZYITJSA-N
• XLogP: 5.95
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?

The IUPAC name of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one (CID 155936478) is (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one.

What is the SMILES notation for (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?

The canonical SMILES for (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one is CC1(C)OB([C@]2(c3ccccc3)c3c(n(Cc4ccccc4)c4ccccc34)C[C@H]3COC(=O)[C@@H]32)OC1(C)C.

What is the InChIKey of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?

The InChIKey is NIYHUVQMWZULRT-NTNZYITJSA-N. The full InChI is InChI=1S/C33H34BNO4/c1-31(2)32(3,4)39-34(38-31)33(24-15-9-6-10-16-24)28-23(21-37-30(28)36)19-27-29(33)25-17-11-12-18-26(25)35(27)20-22-13-7-5-8-14-22/h5-18,23,28H,19-21H2,1-4H3/t23-,28+,33-/m0/s1.

What are the key properties of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?

(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one has a molecular weight of 519.45 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one is sourced from PubChem (CID 155936478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155936478 — identifiers, structure, computed properties (public domain)

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