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

C24H27NO9 — CID 139589878

IUPAC[(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
SMILESCC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C24H27NO9/c1-14(26)32-12-22(2)9-4-10-23(3)19(22)18(11-17-21(28)33-13-24(17,23)29)34-20(27)15-5-7-16(8-6-15)25(30)31/h5-8,11,18-19,29H,4,9-10,12-13H2,1-3H3/t18-,19+,22-,23+,24-/m1/s1
InChIKeyINLGDUWRFZHZNN-GLUARIRHSA-N
MW473.48 g/mol
LogP2.72
Rot. Bonds5

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

[(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate (PubChem CID 139589878) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-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)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
PubChem CID139589878
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name[(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
SMILESCC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C24H27NO9/c1-14(26)32-12-22(2)9-4-10-23(3)19(22)18(11-17-21(28)33-13-24(17,23)29)34-20(27)15-5-7-16(8-6-15)25(30)31/h5-8,11,18-19,29H,4,9-10,12-13H2,1-3H3/t18-,19+,22-,23+,24-/m1/s1
InChIKeyINLGDUWRFZHZNN-GLUARIRHSA-N
XLogP2.72
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-6-(acetyloxymethyl)-9b-hydroxy-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)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate (CID 139589878) is [(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-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)-6-(acetyloxymethyl)-9b-hydroxy-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)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate is CC(=O)OC[C@@]1(C)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)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The InChIKey is INLGDUWRFZHZNN-GLUARIRHSA-N. The full InChI is InChI=1S/C24H27NO9/c1-14(26)32-12-22(2)9-4-10-23(3)19(22)18(11-17-21(28)33-13-24(17,23)29)34-20(27)15-5-7-16(8-6-15)25(30)31/h5-8,11,18-19,29H,4,9-10,12-13H2,1-3H3/t18-,19+,22-,23+,24-/m1/s1.
What are the key properties of [(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
[(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate has a molecular weight of 473.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aS,6S,9aS,9bS)-6-(acetyloxymethyl)-9b-hydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 139589878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).