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

C31H34BNO8 — CID 23746791

IUPACmethyl (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
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C31H34BNO8/c1-3-19(15-20-9-7-8-12-25(20)34)13-14-26-27-21(18-40-22-10-5-4-6-11-22)16-23-28(24(27)17-32(38)41-26)30(36)33(29(23)35)31(37)39-2/h4-12,15,23-24,26,28,34,38H,3,13-14,16-18H2,1-2H3/b19-15+/t23-,24+,26-,28-/m1/s1
InChIKeyDSGMQEIIYJQFFF-XDAYJWEPSA-N
MW559.42 g/mol
LogP4.61
Rot. Bonds8

About 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

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 (PubChem CID 23746791) has the molecular formula C31H34BNO8 and a molecular weight of 559.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID23746791
Molecular FormulaC31H34BNO8
Molecular Weight559.42 g/mol
Exact Mass559.24
IUPAC Namemethyl (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
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C31H34BNO8/c1-3-19(15-20-9-7-8-12-25(20)34)13-14-26-27-21(18-40-22-10-5-4-6-11-22)16-23-28(24(27)17-32(38)41-26)30(36)33(29(23)35)31(37)39-2/h4-12,15,23-24,26,28,34,38H,3,13-14,16-18H2,1-2H3/b19-15+/t23-,24+,26-,28-/m1/s1
InChIKeyDSGMQEIIYJQFFF-XDAYJWEPSA-N
XLogP4.61
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.42
LogP ≤ 54.61
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
(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
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23890575
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918158
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945876
methyl (4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23890109
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C(=O)OC)C(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is DSGMQEIIYJQFFF-XDAYJWEPSA-N. The full InChI is InChI=1S/C31H34BNO8/c1-3-19(15-20-9-7-8-12-25(20)34)13-14-26-27-21(18-40-22-10-5-4-6-11-22)16-23-28(24(27)17-32(38)41-26)30(36)33(29(23)35)31(37)39-2/h4-12,15,23-24,26,28,34,38H,3,13-14,16-18H2,1-2H3/b19-15+/t23-,24+,26-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.42 g/mol, XLogP of 4.61, 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-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is sourced from PubChem (CID 23746791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).