(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C25H31BBrNO5 — CID 23806016

IUPAC(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCC(C)C1=C2B(O)O[C@H](c3cc(Br)ccc3O)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C25H31BBrNO5/c1-13(2)16-11-19-22(25(31)28(24(19)30)15-6-4-3-5-7-15)18-12-21(33-26(32)23(16)18)17-10-14(27)8-9-20(17)29/h8-10,13,15,18-19,21-22,29,32H,3-7,11-12H2,1-2H3/t18-,19-,21-,22+/m0/s1
InChIKeyLPHCOLGZFQSBSK-BLKABHOGSA-N
MW516.24 g/mol
LogP4.54
Rot. Bonds3

About (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23806016) has the molecular formula C25H31BBrNO5 and a molecular weight of 516.24 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23806016
Molecular FormulaC25H31BBrNO5
Molecular Weight516.24 g/mol
Exact Mass515.15
IUPAC Name(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCC(C)C1=C2B(O)O[C@H](c3cc(Br)ccc3O)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C25H31BBrNO5/c1-13(2)16-11-19-22(25(31)28(24(19)30)15-6-4-3-5-7-15)18-12-21(33-26(32)23(16)18)17-10-14(27)8-9-20(17)29/h8-10,13,15,18-19,21-22,29,32H,3-7,11-12H2,1-2H3/t18-,19-,21-,22+/m0/s1
InChIKeyLPHCOLGZFQSBSK-BLKABHOGSA-N
XLogP4.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.24
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23806016) is (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CC(C)C1=C2B(O)O[C@H](c3cc(Br)ccc3O)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is LPHCOLGZFQSBSK-BLKABHOGSA-N. The full InChI is InChI=1S/C25H31BBrNO5/c1-13(2)16-11-19-22(25(31)28(24(19)30)15-6-4-3-5-7-15)18-12-21(33-26(32)23(16)18)17-10-14(27)8-9-20(17)29/h8-10,13,15,18-19,21-22,29,32H,3-7,11-12H2,1-2H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 516.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23806016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).