methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate

C25H23BClNO8 — CID 23834800

IUPACmethyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC(COc3ccccc3)=C3B(O)O[C@H](c4ccc(O)cc4Cl)C[C@H]32)C1=O
InChIInChI=1S/C25H23BClNO8/c1-34-25(32)28-23(30)18-9-13(12-35-15-5-3-2-4-6-15)22-17(21(18)24(28)31)11-20(36-26(22)33)16-8-7-14(29)10-19(16)27/h2-8,10,17-18,20-21,29,33H,9,11-12H2,1H3/t17-,18-,20-,21+/m0/s1
InChIKeyHGYNIUHUZHDRCZ-JYAXBFRTSA-N
MW511.72 g/mol
LogP3.29
Rot. Bonds4

About methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate

methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate (PubChem CID 23834800) has the molecular formula C25H23BClNO8 and a molecular weight of 511.72 g/mol. Its IUPAC name is methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate
PubChem CID23834800
Molecular FormulaC25H23BClNO8
Molecular Weight511.72 g/mol
Exact Mass511.12
IUPAC Namemethyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC(COc3ccccc3)=C3B(O)O[C@H](c4ccc(O)cc4Cl)C[C@H]32)C1=O
InChIInChI=1S/C25H23BClNO8/c1-34-25(32)28-23(30)18-9-13(12-35-15-5-3-2-4-6-15)22-17(21(18)24(28)31)11-20(36-26(22)33)16-8-7-14(29)10-19(16)27/h2-8,10,17-18,20-21,29,33H,9,11-12H2,1H3/t17-,18-,20-,21+/m0/s1
InChIKeyHGYNIUHUZHDRCZ-JYAXBFRTSA-N
XLogP3.29
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.72
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate?
The IUPAC name of methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate (CID 23834800) is methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC(COc3ccccc3)=C3B(O)O[C@H](c4ccc(O)cc4Cl)C[C@H]32)C1=O.
What is the InChIKey of methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate?
The InChIKey is HGYNIUHUZHDRCZ-JYAXBFRTSA-N. The full InChI is InChI=1S/C25H23BClNO8/c1-34-25(32)28-23(30)18-9-13(12-35-15-5-3-2-4-6-15)22-17(21(18)24(28)31)11-20(36-26(22)33)16-8-7-14(29)10-19(16)27/h2-8,10,17-18,20-21,29,33H,9,11-12H2,1H3/t17-,18-,20-,21+/m0/s1.
What are the key properties of methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate?
methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate has a molecular weight of 511.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 23834800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).