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

C27H34BNO7 — CID 23974048

IUPACmethyl (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
SMILESCCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C27H34BNO7/c1-6-18-12-19-23(26(32)29(25(19)31)27(33)35-5)20-13-28(34)36-21(22(18)20)8-7-14(2)9-17-10-15(3)24(30)16(4)11-17/h9-11,19-21,23,30,34H,6-8,12-13H2,1-5H3/b14-9+/t19-,20+,21-,23-/m1/s1
InChIKeyANLDRUGYCMTTGL-HUMDTXPZSA-N
MW495.38 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 23974048) has the molecular formula C27H34BNO7 and a molecular weight of 495.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID23974048
Molecular FormulaC27H34BNO7
Molecular Weight495.38 g/mol
Exact Mass495.24
IUPAC Namemethyl (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
SMILESCCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C27H34BNO7/c1-6-18-12-19-23(26(32)29(25(19)31)27(33)35-5)20-13-28(34)36-21(22(18)20)8-7-14(2)9-17-10-15(3)24(30)16(4)11-17/h9-11,19-21,23,30,34H,6-8,12-13H2,1-5H3/b14-9+/t19-,20+,21-,23-/m1/s1
InChIKeyANLDRUGYCMTTGL-HUMDTXPZSA-N
XLogP4.17
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is ANLDRUGYCMTTGL-HUMDTXPZSA-N. The full InChI is InChI=1S/C27H34BNO7/c1-6-18-12-19-23(26(32)29(25(19)31)27(33)35-5)20-13-28(34)36-21(22(18)20)8-7-14(2)9-17-10-15(3)24(30)16(4)11-17/h9-11,19-21,23,30,34H,6-8,12-13H2,1-5H3/b14-9+/t19-,20+,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23974048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).