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

C28H30BNO8 — CID 23974190

IUPACmethyl (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
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(C)=C/c4ccc(O)c5ccccc45)OB(O)C[C@@H]32)C1=O
InChIInChI=1S/C28H30BNO8/c1-15(11-16-8-9-22(32)19-6-4-3-5-18(16)19)7-10-23-24-17(14-31)12-20-25(21(24)13-29(36)38-23)27(34)30(26(20)33)28(35)37-2/h3-6,8-9,11,20-21,23,25,31-32,36H,7,10,12-14H2,1-2H3/b15-11+/t20-,21+,23-,25-/m1/s1
InChIKeySXNHXYDGIMEUDG-NIABOCEISA-N
MW519.36 g/mol
LogP3.28
Rot. Bonds5

About 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

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 (PubChem CID 23974190) has the molecular formula C28H30BNO8 and a molecular weight of 519.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID23974190
Molecular FormulaC28H30BNO8
Molecular Weight519.36 g/mol
Exact Mass519.21
IUPAC Namemethyl (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
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(C)=C/c4ccc(O)c5ccccc45)OB(O)C[C@@H]32)C1=O
InChIInChI=1S/C28H30BNO8/c1-15(11-16-8-9-22(32)19-6-4-3-5-18(16)19)7-10-23-24-17(14-31)12-20-25(21(24)13-29(36)38-23)27(34)30(26(20)33)28(35)37-2/h3-6,8-9,11,20-21,23,25,31-32,36H,7,10,12-14H2,1-2H3/b15-11+/t20-,21+,23-,25-/m1/s1
InChIKeySXNHXYDGIMEUDG-NIABOCEISA-N
XLogP3.28
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
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-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 with MolForge

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Related Compounds

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-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
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
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)-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945915
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23974192
methyl (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23974048
(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
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)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776174
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(C)=C/c4ccc(O)c5ccccc45)OB(O)C[C@@H]32)C1=O.
What is the InChIKey of 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?
The InChIKey is SXNHXYDGIMEUDG-NIABOCEISA-N. The full InChI is InChI=1S/C28H30BNO8/c1-15(11-16-8-9-22(32)19-6-4-3-5-18(16)19)7-10-23-24-17(14-31)12-20-25(21(24)13-29(36)38-23)27(34)30(26(20)33)28(35)37-2/h3-6,8-9,11,20-21,23,25,31-32,36H,7,10,12-14H2,1-2H3/b15-11+/t20-,21+,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 519.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23974190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).