[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

C22H25NO8 — CID 163062423

IUPAC[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
SMILESCC1(CO)CCCC2(C)C1C(OC(=O)c1ccc(-n3oo3)cc1)C=C1C(=O)OCC12O
InChIInChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)28-12-22(15,21)27)29-18(25)13-4-6-14(7-5-13)23-30-31-23/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3
InChIKeyQZSVUQMGYQDDIX-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.22
Rot. Bonds4

About [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

[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 (PubChem CID 163062423) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163062423
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name[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
SMILESCC1(CO)CCCC2(C)C1C(OC(=O)c1ccc(-n3oo3)cc1)C=C1C(=O)OCC12O
InChIInChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)28-12-22(15,21)27)29-18(25)13-4-6-14(7-5-13)23-30-31-23/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3
InChIKeyQZSVUQMGYQDDIX-UHFFFAOYSA-N
XLogP2.22
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

[(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
[(5R,5aS,9R,9aS,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate
CID 162800353
[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate
CID 146683546
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
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
CID 16739250
[(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
(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
[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate
CID 10620926
(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
CID 162947415
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
CID 22922395
(1S,2R,6S,7S,8R,9R,11R)-6-(hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
CID 98050236
methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
CID 163051770

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(CO)CCCC2(C)C1C(OC(=O)c1ccc(-n3oo3)cc1)C=C1C(=O)OCC12O.
What is the InChIKey of [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?
The InChIKey is QZSVUQMGYQDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)28-12-22(15,21)27)29-18(25)13-4-6-14(7-5-13)23-30-31-23/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 431.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163062423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).