(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

C35H35BClNO6 — CID 23776038

IUPAC(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
SMILESCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C35H35BClNO6/c1-2-22(17-23-14-15-26(39)19-30(23)37)13-16-31-32-24(21-43-27-11-7-4-8-12-27)18-28-33(29(32)20-36(42)44-31)35(41)38(34(28)40)25-9-5-3-6-10-25/h3-12,14-15,17,19,28-29,31,33,39,42H,2,13,16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1
InChIKeyQTHYCNFGFTUAKG-IPLZZHLMSA-N
MW611.93 g/mol
LogP6.70
Rot. Bonds9

About (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

(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 (PubChem CID 23776038) has the molecular formula C35H35BClNO6 and a molecular weight of 611.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23776038
Molecular FormulaC35H35BClNO6
Molecular Weight611.93 g/mol
Exact Mass611.22
IUPAC Name(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
SMILESCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C35H35BClNO6/c1-2-22(17-23-14-15-26(39)19-30(23)37)13-16-31-32-24(21-43-27-11-7-4-8-12-27)18-28-33(29(32)20-36(42)44-31)35(41)38(34(28)40)25-9-5-3-6-10-25/h3-12,14-15,17,19,28-29,31,33,39,42H,2,13,16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1
InChIKeyQTHYCNFGFTUAKG-IPLZZHLMSA-N
XLogP6.70
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.93
LogP ≤ 56.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

(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
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23775952
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-5-(methoxymethyl)-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974087
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776037
(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
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23746791
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805143
(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135775520
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-5-ethyl-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805130
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23890161
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is QTHYCNFGFTUAKG-IPLZZHLMSA-N. The full InChI is InChI=1S/C35H35BClNO6/c1-2-22(17-23-14-15-26(39)19-30(23)37)13-16-31-32-24(21-43-27-11-7-4-8-12-27)18-28-33(29(32)20-36(42)44-31)35(41)38(34(28)40)25-9-5-3-6-10-25/h3-12,14-15,17,19,28-29,31,33,39,42H,2,13,16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.93 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23776038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).