6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

C35H42BNO7 — CID 23746758

IUPAC6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C35H42BNO7/c1-2-9-26-21-28-33(35(42)37(34(28)41)19-8-4-7-12-31(39)40)29-22-36(43)44-30(32(26)29)18-15-25(24-10-5-3-6-11-24)20-23-13-16-27(38)17-14-23/h3,5-6,10-11,13-14,16-17,20,28-30,33,38,43H,2,4,7-9,12,15,18-19,21-22H2,1H3,(H,39,40)/b25-20-/t28-,29+,30-,33-/m1/s1
InChIKeyQMKNOFGEXMRIOJ-MTGBRGELSA-N
MW599.53 g/mol
LogP5.96
Rot. Bonds13

About 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (PubChem CID 23746758) has the molecular formula C35H42BNO7 and a molecular weight of 599.53 g/mol. Its IUPAC name is 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
PubChem CID23746758
Molecular FormulaC35H42BNO7
Molecular Weight599.53 g/mol
Exact Mass599.31
IUPAC Name6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C35H42BNO7/c1-2-9-26-21-28-33(35(42)37(34(28)41)19-8-4-7-12-31(39)40)29-22-36(43)44-30(32(26)29)18-15-25(24-10-5-3-6-11-24)20-23-13-16-27(38)17-14-23/h3,5-6,10-11,13-14,16-17,20,28-30,33,38,43H,2,4,7-9,12,15,18-19,21-22H2,1H3,(H,39,40)/b25-20-/t28-,29+,30-,33-/m1/s1
InChIKeyQMKNOFGEXMRIOJ-MTGBRGELSA-N
XLogP5.96
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid with MolForge

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Related Compounds

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
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135779514
6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23833979
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135811017
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23890011
6-[(4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23776029
6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23862229
6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135707523
6-[(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23946188
6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23834617
6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-5-(hydroxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23776077
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946490

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
The IUPAC name of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (CID 23746758) is 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.
What is the SMILES notation for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
The canonical SMILES for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.
What is the InChIKey of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
The InChIKey is QMKNOFGEXMRIOJ-MTGBRGELSA-N. The full InChI is InChI=1S/C35H42BNO7/c1-2-9-26-21-28-33(35(42)37(34(28)41)19-8-4-7-12-31(39)40)29-22-36(43)44-30(32(26)29)18-15-25(24-10-5-3-6-11-24)20-23-13-16-27(38)17-14-23/h3,5-6,10-11,13-14,16-17,20,28-30,33,38,43H,2,4,7-9,12,15,18-19,21-22H2,1H3,(H,39,40)/b25-20-/t28-,29+,30-,33-/m1/s1.
What are the key properties of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid has a molecular weight of 599.53 g/mol, XLogP of 5.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is sourced from PubChem (CID 23746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).