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

C22H25NO7 — CID 139589877

IUPAC[(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate
SMILESC[C@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12
InChIInChI=1S/C22H25NO7/c1-21(12-30-19(25)13-4-6-14(7-5-13)23(27)28)8-3-9-22(2)16-11-29-20(26)15(16)10-17(24)18(21)22/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyOJYDAIRJVVQDEZ-PEVTXAFISA-N
MW415.44 g/mol
LogP3.04
Rot. Bonds4

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

[(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate (PubChem CID 139589877) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate
PubChem CID139589877
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate
SMILESC[C@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12
InChIInChI=1S/C22H25NO7/c1-21(12-30-19(25)13-4-6-14(7-5-13)23(27)28)8-3-9-22(2)16-11-29-20(26)15(16)10-17(24)18(21)22/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyOJYDAIRJVVQDEZ-PEVTXAFISA-N
XLogP3.04
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(5R,5aR,6S,9aR,9bR)-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 139589877) is [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate is C[C@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12.
What is the InChIKey of [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate?
The InChIKey is OJYDAIRJVVQDEZ-PEVTXAFISA-N. The full InChI is InChI=1S/C22H25NO7/c1-21(12-30-19(25)13-4-6-14(7-5-13)23(27)28)8-3-9-22(2)16-11-29-20(26)15(16)10-17(24)18(21)22/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1.
What are the key properties of [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate?
[(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate has a molecular weight of 415.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aR,6S,9aR,9bR)-5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139589877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).