(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

C30H34BNO5 — CID 23973991

IUPAC(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
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C30H34BNO5/c1-18(2)23-16-24-28(30(35)32(3)29(24)34)25-17-31(36)37-26(27(23)25)13-12-21(20-9-5-4-6-10-20)14-19-8-7-11-22(33)15-19/h4-11,14-15,18,24-26,28,33,36H,12-13,16-17H2,1-3H3/b21-14-/t24-,25+,26-,28-/m1/s1
InChIKeyBJUVQBXJGYGKHE-CEDXONLSSA-N
MW499.42 g/mol
LogP4.80
Rot. Bonds6

About (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

(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 (PubChem CID 23973991) has the molecular formula C30H34BNO5 and a molecular weight of 499.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23973991
Molecular FormulaC30H34BNO5
Molecular Weight499.42 g/mol
Exact Mass499.25
IUPAC Name(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
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C30H34BNO5/c1-18(2)23-16-24-28(30(35)32(3)29(24)34)25-17-31(36)37-26(27(23)25)13-12-21(20-9-5-4-6-10-20)14-19-8-7-11-22(33)15-19/h4-11,14-15,18,24-26,28,33,36H,12-13,16-17H2,1-3H3/b21-14-/t24-,25+,26-,28-/m1/s1
InChIKeyBJUVQBXJGYGKHE-CEDXONLSSA-N
XLogP4.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918110
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833948
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
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23945886
(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,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
(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)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890068
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-methyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805609
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746879
(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
(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805002

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is BJUVQBXJGYGKHE-CEDXONLSSA-N. The full InChI is InChI=1S/C30H34BNO5/c1-18(2)23-16-24-28(30(35)32(3)29(24)34)25-17-31(36)37-26(27(23)25)13-12-21(20-9-5-4-6-10-20)14-19-8-7-11-22(33)15-19/h4-11,14-15,18,24-26,28,33,36H,12-13,16-17H2,1-3H3/b21-14-/t24-,25+,26-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23973991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).