1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C23H29BF2O8 — CID 159670957

About 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 159670957) has the molecular formula C23H29BF2O8 and a molecular weight of 482.29 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 159670957
• Molecular Formula: C23H29BF2O8
• Molecular Weight: 482.29 g/mol
• Exact Mass: 482.19
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCC(F)(F)C(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2OB1O
• InChI: InChI=1S/C23H29BF2O8/c1-3-23(25,26)19(27)13-16-12-15-8-7-11-18(20(15)34-24(16)30)21(28)31-14(2)32-22(29)33-17-9-5-4-6-10-17/h7-8,11,14,16-17,30H,3-6,9-10,12-13H2,1-2H3/t14?,16-/m1/s1
• InChIKey: XGPHWESHFMZDDO-BZSJEYESSA-N
• XLogP: 4.47
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.29
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 159670957) is 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(F)(F)C(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2OB1O.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is XGPHWESHFMZDDO-BZSJEYESSA-N. The full InChI is InChI=1S/C23H29BF2O8/c1-3-23(25,26)19(27)13-16-12-15-8-7-11-18(20(15)34-24(16)30)21(28)31-14(2)32-22(29)33-17-9-5-4-6-10-17/h7-8,11,14,16-17,30H,3-6,9-10,12-13H2,1-2H3/t14?,16-/m1/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 482.29 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 159670957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).