(1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

C23H30BNO4 — CID 123493436

About (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

(1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 123493436) has the molecular formula C23H30BNO4 and a molecular weight of 395.31 g/mol. Its IUPAC name is (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

• Compound Name: (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
• PubChem CID: 123493436
• Molecular Formula: C23H30BNO4
• Molecular Weight: 395.31 g/mol
• Exact Mass: 395.23
• IUPAC Name: (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
• SMILES: C[C@@H]1C2C[C@@H](CC1[N@+]13CC(=O)C(C1)C(=O)O[B-]3(O)C=Cc1ccccc1)C2(C)C
• InChI: InChI=1S/C23H30BNO4/c1-15-19-11-17(23(19,2)3)12-20(15)25-13-18(21(26)14-25)22(27)29-24(25,28)10-9-16-7-5-4-6-8-16/h4-10,15,17-20,28H,11-14H2,1-3H3/t15-,17+,18?,19?,20?,24?,25-/m1/s1
• InChIKey: DRHFSNXJWRCHNK-SICOFILUSA-N
• XLogP: 2.81
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.31
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?

The IUPAC name of (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 123493436) is (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

What is the SMILES notation for (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?

The canonical SMILES for (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is C[C@@H]1C2C[C@@H](CC1[N@+]13CC(=O)C(C1)C(=O)O[B-]3(O)C=Cc1ccccc1)C2(C)C.

What is the InChIKey of (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?

The InChIKey is DRHFSNXJWRCHNK-SICOFILUSA-N. The full InChI is InChI=1S/C23H30BNO4/c1-15-19-11-17(23(19,2)3)12-20(15)25-13-18(21(26)14-25)22(27)29-24(25,28)10-9-16-7-5-4-6-8-16/h4-10,15,17-20,28H,11-14H2,1-3H3/t15-,17+,18?,19?,20?,24?,25-/m1/s1.

What are the key properties of (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?

(1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione has a molecular weight of 395.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-hydroxy-2-(2-phenylethenyl)-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 123493436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).