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

C38H34BNO6 — CID 135707514

IUPAC(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESO=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OB(O)C[C@@H]3[C@H]12
InChIInChI=1S/C38H34BNO6/c41-27-16-13-24(14-17-27)20-25(33-12-6-7-19-40-33)15-18-34-35-26(23-45-28-8-2-1-3-9-28)21-31-36(32(35)22-39(44)46-34)38(43)30-11-5-4-10-29(30)37(31)42/h1-14,16-17,19-20,31-32,34,36,41,44H,15,18,21-23H2/b25-20-/t31-,32+,34-,36-/m1/s1
InChIKeyLRKMJSJRSHYTJU-DANUTSAKSA-N
MW611.50 g/mol
LogP6.69
Rot. Bonds8

About (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-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-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 135707514) has the molecular formula C38H34BNO6 and a molecular weight of 611.50 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-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-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID135707514
Molecular FormulaC38H34BNO6
Molecular Weight611.50 g/mol
Exact Mass611.25
IUPAC Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESO=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OB(O)C[C@@H]3[C@H]12
InChIInChI=1S/C38H34BNO6/c41-27-16-13-24(14-17-27)20-25(33-12-6-7-19-40-33)15-18-34-35-26(23-45-28-8-2-1-3-9-28)21-31-36(32(35)22-39(44)46-34)38(43)30-11-5-4-10-29(30)37(31)42/h1-14,16-17,19-20,31-32,34,36,41,44H,15,18,21-23H2/b25-20-/t31-,32+,34-,36-/m1/s1
InChIKeyLRKMJSJRSHYTJU-DANUTSAKSA-N
XLogP6.69
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-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-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 135707514) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-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-hydroxyphenyl)-3-pyridin-2-ylbut-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-hydroxyphenyl)-3-pyridin-2-ylbut-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)cc4)c4ccccn4)OB(O)C[C@@H]3[C@H]12.
What is the InChIKey of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is LRKMJSJRSHYTJU-DANUTSAKSA-N. The full InChI is InChI=1S/C38H34BNO6/c41-27-16-13-24(14-17-27)20-25(33-12-6-7-19-40-33)15-18-34-35-26(23-45-28-8-2-1-3-9-28)21-31-36(32(35)22-39(44)46-34)38(43)30-11-5-4-10-29(30)37(31)42/h1-14,16-17,19-20,31-32,34,36,41,44H,15,18,21-23H2/b25-20-/t31-,32+,34-,36-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-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-hydroxyphenyl)-3-pyridin-2-ylbut-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 611.50 g/mol, XLogP of 6.69, 8 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-hydroxyphenyl)-3-pyridin-2-ylbut-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 135707514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).