4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

C22H27NO8 — CID 163135243

IUPAC4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESC[C@]1(CO)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](O)[C@@H](OC(=O)c3ccc([NH+]([O-])O)cc3)[C@@H]12
InChIInChI=1S/C22H27NO8/c1-21(11-24)8-3-9-22(2)14-10-30-20(27)15(14)16(25)17(18(21)22)31-19(26)12-4-6-13(7-5-12)23(28)29/h4-7,16-18,23-25,28H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyHRRBDGVNWOHWIG-PEVTXAFISA-N
MW433.46 g/mol
LogP0.65
Rot. Bonds4

About 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 163135243) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
PubChem CID163135243
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESC[C@]1(CO)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](O)[C@@H](OC(=O)c3ccc([NH+]([O-])O)cc3)[C@@H]12
InChIInChI=1S/C22H27NO8/c1-21(11-24)8-3-9-22(2)14-10-30-20(27)15(14)16(25)17(18(21)22)31-19(26)12-4-6-13(7-5-12)23(28)29/h4-7,16-18,23-25,28H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyHRRBDGVNWOHWIG-PEVTXAFISA-N
XLogP0.65
TPSA140.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-(dioxaziridin-3-yl)benzoate
CID 163062423
[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
CID 162823342
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
(5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate
CID 163187271
methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
CID 163051770
N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide
CID 163129711
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
CID 172737470
4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163158434
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (CID 163135243) is 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is C[C@]1(CO)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](O)[C@@H](OC(=O)c3ccc([NH+]([O-])O)cc3)[C@@H]12.
What is the InChIKey of 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is HRRBDGVNWOHWIG-PEVTXAFISA-N. The full InChI is InChI=1S/C22H27NO8/c1-21(11-24)8-3-9-22(2)14-10-30-20(27)15(14)16(25)17(18(21)22)31-19(26)12-4-6-13(7-5-12)23(28)29/h4-7,16-18,23-25,28H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1.
What are the key properties of 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide has a molecular weight of 433.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163135243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).