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

C19H22BNO6 — CID 23834775

IUPAC(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCOCC1=C2B(O)O[C@H](c3cccc(O)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C19H22BNO6/c1-21-18(23)14-7-11(9-26-2)17-13(16(14)19(21)24)8-15(27-20(17)25)10-4-3-5-12(22)6-10/h3-6,13-16,22,25H,7-9H2,1-2H3/t13-,14-,15-,16+/m0/s1
InChIKeyGDKFCUQGVFXCLM-YHUYYLMFSA-N
MW371.20 g/mol
LogP1.07
Rot. Bonds3

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

(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23834775) has the molecular formula C19H22BNO6 and a molecular weight of 371.20 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23834775
Molecular FormulaC19H22BNO6
Molecular Weight371.20 g/mol
Exact Mass371.15
IUPAC Name(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCOCC1=C2B(O)O[C@H](c3cccc(O)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C19H22BNO6/c1-21-18(23)14-7-11(9-26-2)17-13(16(14)19(21)24)8-15(27-20(17)25)10-4-3-5-12(22)6-10/h3-6,13-16,22,25H,7-9H2,1-2H3/t13-,14-,15-,16+/m0/s1
InChIKeyGDKFCUQGVFXCLM-YHUYYLMFSA-N
XLogP1.07
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747718
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946892
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806021
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(methoxymethyl)-2-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23863115
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-5-(methoxymethyl)-2-(3-nitrophenyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946898
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
[3-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(hydroxymethyl)-1,3-dioxo-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]phenyl]boronic acid
CID 23974976
(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747712
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833812
(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806005
(3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23834809
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747767

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23834775) is (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is COCC1=C2B(O)O[C@H](c3cccc(O)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is GDKFCUQGVFXCLM-YHUYYLMFSA-N. The full InChI is InChI=1S/C19H22BNO6/c1-21-18(23)14-7-11(9-26-2)17-13(16(14)19(21)24)8-15(27-20(17)25)10-4-3-5-12(22)6-10/h3-6,13-16,22,25H,7-9H2,1-2H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 371.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23834775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).