[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate

C22H25NO8 — CID 10410482

IUPAC[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)30-12-22(15,21)27)31-18(25)13-4-6-14(7-5-13)23(28)29/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3/t16-,17+,20-,21+,22-/m1/s1
InChIKeyISKLVGANHNNXLD-PNBTUHDLSA-N
MW431.44 g/mol
LogP2.15
Rot. Bonds4

About [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate

[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate (PubChem CID 10410482) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
PubChem CID10410482
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)30-12-22(15,21)27)31-18(25)13-4-6-14(7-5-13)23(28)29/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3/t16-,17+,20-,21+,22-/m1/s1
InChIKeyISKLVGANHNNXLD-PNBTUHDLSA-N
XLogP2.15
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The IUPAC name of [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate (CID 10410482) is [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The canonical SMILES for [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate is C[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O.
What is the InChIKey of [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The InChIKey is ISKLVGANHNNXLD-PNBTUHDLSA-N. The full InChI is InChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)30-12-22(15,21)27)31-18(25)13-4-6-14(7-5-13)23(28)29/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3/t16-,17+,20-,21+,22-/m1/s1.
What are the key properties of [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate has a molecular weight of 431.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 10410482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).