methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate

C39H36BNO8 — CID 23890205

IUPACmethyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OB(O)C[C@@H]32)C1=O
InChIInChI=1S/C39H36BNO8/c1-47-39(45)41-37(43)31-21-27(23-48-28-12-6-3-7-13-28)35-32(36(31)38(41)44)22-40(46)49-34(35)19-17-25(24-10-4-2-5-11-24)20-26-16-18-33(42)30-15-9-8-14-29(26)30/h2-16,18,20,31-32,34,36,42,46H,17,19,21-23H2,1H3/b25-20-/t31-,32+,34-,36-/m1/s1
InChIKeyWLYKQMVGCBODQT-DANUTSAKSA-N
MW657.53 g/mol
LogP6.51
Rot. Bonds8

About methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate

methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate (PubChem CID 23890205) has the molecular formula C39H36BNO8 and a molecular weight of 657.53 g/mol. Its IUPAC name is methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
PubChem CID23890205
Molecular FormulaC39H36BNO8
Molecular Weight657.53 g/mol
Exact Mass657.25
IUPAC Namemethyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OB(O)C[C@@H]32)C1=O
InChIInChI=1S/C39H36BNO8/c1-47-39(45)41-37(43)31-21-27(23-48-28-12-6-3-7-13-28)35-32(36(31)38(41)44)22-40(46)49-34(35)19-17-25(24-10-4-2-5-11-24)20-26-16-18-33(42)30-15-9-8-14-29(26)30/h2-16,18,20,31-32,34,36,42,46H,17,19,21-23H2,1H3/b25-20-/t31-,32+,34-,36-/m1/s1
InChIKeyWLYKQMVGCBODQT-DANUTSAKSA-N
XLogP6.51
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.53
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate with MolForge

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Related Compounds

methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23974190
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23804960
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
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23918026
methyl (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23862410
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23889978
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
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135757666
methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 135775535
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974024
methyl (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945937
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833882

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The IUPAC name of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate (CID 23890205) is methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate.
What is the SMILES notation for methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The canonical SMILES for methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is COC(=O)N1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OB(O)C[C@@H]32)C1=O.
What is the InChIKey of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The InChIKey is WLYKQMVGCBODQT-DANUTSAKSA-N. The full InChI is InChI=1S/C39H36BNO8/c1-47-39(45)41-37(43)31-21-27(23-48-28-12-6-3-7-13-28)35-32(36(31)38(41)44)22-40(46)49-34(35)19-17-25(24-10-4-2-5-11-24)20-26-16-18-33(42)30-15-9-8-14-29(26)30/h2-16,18,20,31-32,34,36,42,46H,17,19,21-23H2,1H3/b25-20-/t31-,32+,34-,36-/m1/s1.
What are the key properties of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate has a molecular weight of 657.53 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is sourced from PubChem (CID 23890205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).