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

C18H20BNO5 — CID 23747718

IUPAC(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCC1=C2B(O)O[C@H](c3cccc(O)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C18H20BNO5/c1-9-6-13-15(18(23)20(2)17(13)22)12-8-14(25-19(24)16(9)12)10-4-3-5-11(21)7-10/h3-5,7,12-15,21,24H,6,8H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyUEUMYCHGNVXVGW-ZQDZILKHSA-N
MW341.17 g/mol
LogP1.44
Rot. Bonds1

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

(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23747718) has the molecular formula C18H20BNO5 and a molecular weight of 341.17 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23747718
Molecular FormulaC18H20BNO5
Molecular Weight341.17 g/mol
Exact Mass341.14
IUPAC Name(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCC1=C2B(O)O[C@H](c3cccc(O)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C18H20BNO5/c1-9-6-13-15(18(23)20(2)17(13)22)12-8-14(25-19(24)16(9)12)10-4-3-5-11(21)7-10/h3-5,7,12-15,21,24H,6,8H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyUEUMYCHGNVXVGW-ZQDZILKHSA-N
XLogP1.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.44
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)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-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)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23747718) is (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CC1=C2B(O)O[C@H](c3cccc(O)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is UEUMYCHGNVXVGW-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H20BNO5/c1-9-6-13-15(18(23)20(2)17(13)22)12-8-14(25-19(24)16(9)12)10-4-3-5-11(21)7-10/h3-5,7,12-15,21,24H,6,8H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 341.17 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).