2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid

C31H42BFO7 — CID 175773955

About 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid

2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid (PubChem CID 175773955) has the molecular formula C31H42BFO7 and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid
• PubChem CID: 175773955
• Molecular Formula: C31H42BFO7
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.30
• IUPAC Name: 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid
• SMILES: C=CC[C@]1(C)C[C@@H](C(Oc2ccc3c(c2F)B(O)OC3)C(=O)O)[C@@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
• InChI: InChI=1S/C31H42BFO7/c1-7-12-29(4)15-20(25(28(35)36)40-21-9-8-19-16-39-32(37)23(19)24(21)33)30(5)17(2)10-13-31(18(3)27(29)34)14-11-22(38-6)26(30)31/h7-9,17-18,20,22,25-26,37H,1,10-16H2,2-6H3,(H,35,36)/t17-,18+,20+,22-,25?,26-,29-,30-,31+/m1/s1
• InChIKey: GXVCPPRIVBBSPH-AENFLJKRSA-N
• XLogP: 4.53
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid?

The IUPAC name of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid (CID 175773955) is 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid.

What is the SMILES notation for 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid?

The canonical SMILES for 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid is C=CC[C@]1(C)C[C@@H](C(Oc2ccc3c(c2F)B(O)OC3)C(=O)O)[C@@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O.

What is the InChIKey of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid?

The InChIKey is GXVCPPRIVBBSPH-AENFLJKRSA-N. The full InChI is InChI=1S/C31H42BFO7/c1-7-12-29(4)15-20(25(28(35)36)40-21-9-8-19-16-39-32(37)23(19)24(21)33)30(5)17(2)10-13-31(18(3)27(29)34)14-11-22(38-6)26(30)31/h7-9,17-18,20,22,25-26,37H,1,10-16H2,2-6H3,(H,35,36)/t17-,18+,20+,22-,25?,26-,29-,30-,31+/m1/s1.

What are the key properties of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid?

2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid has a molecular weight of 556.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid is sourced from PubChem (CID 175773955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).