(4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

C32H37BO5 — CID 23775847

IUPAC(4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)CCC)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C32H37BO5/c1-3-8-20(16-21-10-7-11-23(34)17-21)14-15-28-29-22(9-4-2)18-26-30(27(29)19-33(37)38-28)32(36)25-13-6-5-12-24(25)31(26)35/h5-7,10-13,16-17,26-28,30,34,37H,3-4,8-9,14-15,18-19H2,1-2H3/b20-16+/t26-,27+,28-,30-/m1/s1
InChIKeyDOXXBVZQVOCNJL-NSWNXLPESA-N
MW512.46 g/mol
LogP6.66
Rot. Bonds8

About (4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 23775847) has the molecular formula C32H37BO5 and a molecular weight of 512.46 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID23775847
Molecular FormulaC32H37BO5
Molecular Weight512.46 g/mol
Exact Mass512.27
IUPAC Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)CCC)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C32H37BO5/c1-3-8-20(16-21-10-7-11-23(34)17-21)14-15-28-29-22(9-4-2)18-26-30(27(29)19-33(37)38-28)32(36)25-13-6-5-12-24(25)31(26)35/h5-7,10-13,16-17,26-28,30,34,37H,3-4,8-9,14-15,18-19H2,1-2H3/b20-16+/t26-,27+,28-,30-/m1/s1
InChIKeyDOXXBVZQVOCNJL-NSWNXLPESA-N
XLogP6.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23917915
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833812
(4R,6aR,12aS,12bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23746725
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945915
(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23746710
methyl (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23973987
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135787207
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918124
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23973971
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945876
methyl (4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23890109
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23889973

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 23775847) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is CCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)CCC)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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is DOXXBVZQVOCNJL-NSWNXLPESA-N. The full InChI is InChI=1S/C32H37BO5/c1-3-8-20(16-21-10-7-11-23(34)17-21)14-15-28-29-22(9-4-2)18-26-30(27(29)19-33(37)38-28)32(36)25-13-6-5-12-24(25)31(26)35/h5-7,10-13,16-17,26-28,30,34,37H,3-4,8-9,14-15,18-19H2,1-2H3/b20-16+/t26-,27+,28-,30-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 512.46 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 23775847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).