(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C31H36BNO6 — CID 23776003

IUPAC(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C31H36BNO6/c1-4-20(14-21-12-18(2)29(35)19(3)13-21)10-11-26-27-22(17-34)15-24-28(25(27)16-32(38)39-26)31(37)33(30(24)36)23-8-6-5-7-9-23/h5-9,12-14,24-26,28,34-35,38H,4,10-11,15-17H2,1-3H3/b20-14+/t24-,25+,26-,28-/m1/s1
InChIKeyYZWMMOZPUWBJEB-UTBSFMFSSA-N
MW529.44 g/mol
LogP4.58
Rot. Bonds7

About (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23776003) has the molecular formula C31H36BNO6 and a molecular weight of 529.44 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-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-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23776003
Molecular FormulaC31H36BNO6
Molecular Weight529.44 g/mol
Exact Mass529.26
IUPAC Name(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C31H36BNO6/c1-4-20(14-21-12-18(2)29(35)19(3)13-21)10-11-26-27-22(17-34)15-24-28(25(27)16-32(38)39-26)31(37)33(30(24)36)23-8-6-5-7-9-23/h5-9,12-14,24-26,28,34-35,38H,4,10-11,15-17H2,1-3H3/b20-14+/t24-,25+,26-,28-/m1/s1
InChIKeyYZWMMOZPUWBJEB-UTBSFMFSSA-N
XLogP4.58
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
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'}

Analyze (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

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Related Compounds

(4R,6aR,9aS,9bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746917
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833916
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746848
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-5-ethyl-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890089
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-phenyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918662
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974110
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890192
[3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23862167
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833841
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(hydroxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23746869
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23973954
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776038

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-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-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23776003) is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-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-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-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-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is YZWMMOZPUWBJEB-UTBSFMFSSA-N. The full InChI is InChI=1S/C31H36BNO6/c1-4-20(14-21-12-18(2)29(35)19(3)13-21)10-11-26-27-22(17-34)15-24-28(25(27)16-32(38)39-26)31(37)33(30(24)36)23-8-6-5-7-9-23/h5-9,12-14,24-26,28,34-35,38H,4,10-11,15-17H2,1-3H3/b20-14+/t24-,25+,26-,28-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 529.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23776003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).