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

C25H31BFNO5 — CID 23747751

IUPAC(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCCCC1=C2B(O)O[C@H](c3ccc(O)c(F)c3)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C25H31BFNO5/c1-2-6-15-11-18-22(25(31)28(24(18)30)16-7-4-3-5-8-16)17-13-21(33-26(32)23(15)17)14-9-10-20(29)19(27)12-14/h9-10,12,16-18,21-22,29,32H,2-8,11,13H2,1H3/t17-,18-,21-,22+/m0/s1
InChIKeyMTQQTQWIOYZMEM-YHDSQAASSA-N
MW455.34 g/mol
LogP4.06
Rot. Bonds4

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

(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23747751) has the molecular formula C25H31BFNO5 and a molecular weight of 455.34 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23747751
Molecular FormulaC25H31BFNO5
Molecular Weight455.34 g/mol
Exact Mass455.23
IUPAC Name(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCCCC1=C2B(O)O[C@H](c3ccc(O)c(F)c3)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C25H31BFNO5/c1-2-6-15-11-18-22(25(31)28(24(18)30)16-7-4-3-5-8-16)17-13-21(33-26(32)23(15)17)14-9-10-20(29)19(27)12-14/h9-10,12,16-18,21-22,29,32H,2-8,11,13H2,1H3/t17-,18-,21-,22+/m0/s1
InChIKeyMTQQTQWIOYZMEM-YHDSQAASSA-N
XLogP4.06
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.06
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)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-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)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23747751) is (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CCCC1=C2B(O)O[C@H](c3ccc(O)c(F)c3)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is MTQQTQWIOYZMEM-YHDSQAASSA-N. The full InChI is InChI=1S/C25H31BFNO5/c1-2-6-15-11-18-22(25(31)28(24(18)30)16-7-4-3-5-8-16)17-13-21(33-26(32)23(15)17)14-9-10-20(29)19(27)12-14/h9-10,12,16-18,21-22,29,32H,2-8,11,13H2,1H3/t17-,18-,21-,22+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 455.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23747751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).