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

C48H47BClNO6Si — CID 135787210

IUPAC(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H47BClNO6Si/c1-48(2,3)58(35-14-6-4-7-15-35,36-16-8-5-9-17-36)56-30-33-27-39-45(47(54)38-19-11-10-18-37(38)46(39)53)40-29-49(55)57-43(44(33)40)24-22-32(42-20-12-13-25-51-42)26-31-21-23-34(52)28-41(31)50/h4-21,23,25-26,28,39-40,43,45,52,55H,22,24,27,29-30H2,1-3H3/b32-26-/t39-,40+,43-,45-/m1/s1
InChIKeyGUIFSTXWQFJSAK-UQKFYISFSA-N
MW808.26 g/mol
LogP8.85
Rot. Bonds10

About (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 135787210) has the molecular formula C48H47BClNO6Si and a molecular weight of 808.26 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

Molecular Properties

Compound Name(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID135787210
Molecular FormulaC48H47BClNO6Si
Molecular Weight808.26 g/mol
Exact Mass807.30
IUPAC Name(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H47BClNO6Si/c1-48(2,3)58(35-14-6-4-7-15-35,36-16-8-5-9-17-36)56-30-33-27-39-45(47(54)38-19-11-10-18-37(38)46(39)53)40-29-49(55)57-43(44(33)40)24-22-32(42-20-12-13-25-51-42)26-31-21-23-34(52)28-41(31)50/h4-21,23,25-26,28,39-40,43,45,52,55H,22,24,27,29-30H2,1-3H3/b32-26-/t39-,40+,43-,45-/m1/s1
InChIKeyGUIFSTXWQFJSAK-UQKFYISFSA-N
XLogP8.85
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.26
LogP ≤ 58.85
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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The IUPAC name of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 135787210) is (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The canonical SMILES for (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is GUIFSTXWQFJSAK-UQKFYISFSA-N. The full InChI is InChI=1S/C48H47BClNO6Si/c1-48(2,3)58(35-14-6-4-7-15-35,36-16-8-5-9-17-36)56-30-33-27-39-45(47(54)38-19-11-10-18-37(38)46(39)53)40-29-49(55)57-43(44(33)40)24-22-32(42-20-12-13-25-51-42)26-31-21-23-34(52)28-41(31)50/h4-21,23,25-26,28,39-40,43,45,52,55H,22,24,27,29-30H2,1-3H3/b32-26-/t39-,40+,43-,45-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 808.26 g/mol, XLogP of 8.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 135787210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).