[(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate

C24H27NO8 — CID 139589879

IUPAC[(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C24H27NO8/c1-14(26)32-13-23(2)9-4-10-24(3)18-12-31-22(28)17(18)11-19(20(23)24)33-21(27)15-5-7-16(8-6-15)25(29)30/h5-8,11,18-20H,4,9-10,12-13H2,1-3H3/t18-,19+,20-,23+,24+/m0/s1
InChIKeySGOUSTXCSCZUBQ-ABPIBVIQSA-N
MW457.48 g/mol
LogP3.61
Rot. Bonds5

About [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate

[(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate (PubChem CID 139589879) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
PubChem CID139589879
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name[(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C24H27NO8/c1-14(26)32-13-23(2)9-4-10-24(3)18-12-31-22(28)17(18)11-19(20(23)24)33-21(27)15-5-7-16(8-6-15)25(29)30/h5-8,11,18-20H,4,9-10,12-13H2,1-3H3/t18-,19+,20-,23+,24+/m0/s1
InChIKeySGOUSTXCSCZUBQ-ABPIBVIQSA-N
XLogP3.61
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The IUPAC name of [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate (CID 139589879) is [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The canonical SMILES for [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12.
What is the InChIKey of [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
The InChIKey is SGOUSTXCSCZUBQ-ABPIBVIQSA-N. The full InChI is InChI=1S/C24H27NO8/c1-14(26)32-13-23(2)9-4-10-24(3)18-12-31-22(28)17(18)11-19(20(23)24)33-21(27)15-5-7-16(8-6-15)25(29)30/h5-8,11,18-20H,4,9-10,12-13H2,1-3H3/t18-,19+,20-,23+,24+/m0/s1.
What are the key properties of [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate?
[(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate has a molecular weight of 457.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aR,6S,9aR,9bR)-6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 139589879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).