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

C43H37BO6 — CID 23804960

About (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-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-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 23804960) has the molecular formula C43H37BO6 and a molecular weight of 660.58 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-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-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
• PubChem CID: 23804960
• Molecular Formula: C43H37BO6
• Molecular Weight: 660.58 g/mol
• Exact Mass: 660.27
• IUPAC Name: (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
• SMILES: O=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OB(O)C[C@@H]3[C@H]12
• InChI: InChI=1S/C43H37BO6/c45-38-21-19-29(32-15-7-8-16-33(32)38)23-28(27-11-3-1-4-12-27)20-22-39-40-30(26-49-31-13-5-2-6-14-31)24-36-41(37(40)25-44(48)50-39)43(47)35-18-10-9-17-34(35)42(36)46/h1-19,21,23,36-37,39,41,45,48H,20,22,24-26H2/b28-23-/t36-,37+,39-,41-/m1/s1
• InChIKey: PMZZQOMXYDCGGX-IYLLCUQYSA-N
• XLogP: 8.45
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.58
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'stilbene', '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-phenylbut-3-enyl]-5-(phenoxymethyl)-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-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 23804960) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-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-phenylbut-3-enyl]-5-(phenoxymethyl)-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-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is O=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OB(O)C[C@@H]3[C@H]12.

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

The InChIKey is PMZZQOMXYDCGGX-IYLLCUQYSA-N. The full InChI is InChI=1S/C43H37BO6/c45-38-21-19-29(32-15-7-8-16-33(32)38)23-28(27-11-3-1-4-12-27)20-22-39-40-30(26-49-31-13-5-2-6-14-31)24-36-41(37(40)25-44(48)50-39)43(47)35-18-10-9-17-34(35)42(36)46/h1-19,21,23,36-37,39,41,45,48H,20,22,24-26H2/b28-23-/t36-,37+,39-,41-/m1/s1.

What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-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-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 660.58 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 23804960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).