(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

C37H34BNO6 — CID 135598406

About (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 135598406) has the molecular formula C37H34BNO6 and a molecular weight of 599.49 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

Molecular Properties

• Compound Name: (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
• PubChem CID: 135598406
• Molecular Formula: C37H34BNO6
• Molecular Weight: 599.49 g/mol
• Exact Mass: 599.25
• IUPAC Name: (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
• SMILES: COCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
• InChI: InChI=1S/C37H34BNO6/c1-44-21-24-19-29-35(37(42)28-11-5-4-10-27(28)36(29)41)30-20-38(43)45-33(34(24)30)16-14-23(31-12-6-7-17-39-31)18-22-13-15-32(40)26-9-3-2-8-25(22)26/h2-13,15,17-18,29-30,33,35,40,43H,14,16,19-21H2,1H3/b23-18-/t29-,30+,33-,35-/m1/s1
• InChIKey: JWYWDZBYLKISPE-CWUPMAQYSA-N
• XLogP: 6.41
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.49
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?

The IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 135598406) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

What is the SMILES notation for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?

The canonical SMILES for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is COCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1.

What is the InChIKey of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?

The InChIKey is JWYWDZBYLKISPE-CWUPMAQYSA-N. The full InChI is InChI=1S/C37H34BNO6/c1-44-21-24-19-29-35(37(42)28-11-5-4-10-27(28)36(29)41)30-20-38(43)45-33(34(24)30)16-14-23(31-12-6-7-17-39-31)18-22-13-15-32(40)26-9-3-2-8-25(22)26/h2-13,15,17-18,29-30,33,35,40,43H,14,16,19-21H2,1H3/b23-18-/t29-,30+,33-,35-/m1/s1.

What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 599.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 135598406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).