(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 163187271

IUPAC(5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate
SMILESCC1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCCC2(C)C3COC(=O)C3=CC(O)C12
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
InChIKeyOJYDAIRJVVQDEZ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.04
Rot. Bonds4

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

(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 163187271) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (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(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 CID163187271
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate
SMILESCC1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCCC2(C)C3COC(=O)C3=CC(O)C12
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
InChIKeyOJYDAIRJVVQDEZ-UHFFFAOYSA-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'}

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

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Launch Full Analysis

Related Compounds

[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate
CID 98633911
[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
CID 11302525
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate
CID 13006590
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309
acetyloxymethyl 4-nitrobenzoate
CID 141015778

Frequently Asked Questions

What is the IUPAC name of (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 (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) is (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 (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 (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 CC1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCCC2(C)C3COC(=O)C3=CC(O)C12.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate?
(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 (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 163187271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).