(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C33H34BNO5S — CID 23862207

IUPAC(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H34BNO5S/c1-2-22-18-27-31(33(38)35(32(27)37)20-26-12-7-15-41-26)28-19-34(39)40-29(30(22)28)14-13-24(23-9-4-3-5-10-23)16-21-8-6-11-25(36)17-21/h3-12,15-17,27-29,31,36,39H,2,13-14,18-20H2,1H3/b24-16-/t27-,28+,29-,31-/m1/s1
InChIKeyVSCNVXJQKVQBSS-SGYORPQGSA-N
MW567.52 g/mol
LogP6.18
Rot. Bonds8

About (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23862207) has the molecular formula C33H34BNO5S and a molecular weight of 567.52 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23862207
Molecular FormulaC33H34BNO5S
Molecular Weight567.52 g/mol
Exact Mass567.23
IUPAC Name(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H34BNO5S/c1-2-22-18-27-31(33(38)35(32(27)37)20-26-12-7-15-41-26)28-19-34(39)40-29(30(22)28)14-13-24(23-9-4-3-5-10-23)16-21-8-6-11-25(36)17-21/h3-12,15-17,27-29,31,36,39H,2,13-14,18-20H2,1H3/b24-16-/t27-,28+,29-,31-/m1/s1
InChIKeyVSCNVXJQKVQBSS-SGYORPQGSA-N
XLogP6.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-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,9aS,9bR)-5-ethyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833972
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-5-ethyl-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805130
(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776174
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918222
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918170
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23889978
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918552
(4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805216
(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135757594
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-methyl-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23973991
(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-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569292

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23862207) is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is VSCNVXJQKVQBSS-SGYORPQGSA-N. The full InChI is InChI=1S/C33H34BNO5S/c1-2-22-18-27-31(33(38)35(32(27)37)20-26-12-7-15-41-26)28-19-34(39)40-29(30(22)28)14-13-24(23-9-4-3-5-10-23)16-21-8-6-11-25(36)17-21/h3-12,15-17,27-29,31,36,39H,2,13-14,18-20H2,1H3/b24-16-/t27-,28+,29-,31-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 567.52 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23862207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).