(4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C17H18N2O5 — CID 102478298

IUPAC(4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCN1CC[C@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H18N2O5/c1-18-5-4-17-9-2-3-12(20)16(17)24-15-13(17)8(6-10(9)18)7-11(14(15)21)19(22)23/h2-3,7,9-10,12,16,20-21H,4-6H2,1H3/t9-,10+,12-,16-,17-/m0/s1
InChIKeyFPYOTVBCRPIGNN-AKQBQOJSSA-N
MW330.34 g/mol
LogP1.11
Rot. Bonds1

About (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 102478298) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID102478298
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCN1CC[C@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H18N2O5/c1-18-5-4-17-9-2-3-12(20)16(17)24-15-13(17)8(6-10(9)18)7-11(14(15)21)19(22)23/h2-3,7,9-10,12,16,20-21H,4-6H2,1H3/t9-,10+,12-,16-,17-/m0/s1
InChIKeyFPYOTVBCRPIGNN-AKQBQOJSSA-N
XLogP1.11
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 102478298) is (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CN1CC[C@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is FPYOTVBCRPIGNN-AKQBQOJSSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-18-5-4-17-9-2-3-12(20)16(17)24-15-13(17)8(6-10(9)18)7-11(14(15)21)19(22)23/h2-3,7,9-10,12,16,20-21H,4-6H2,1H3/t9-,10+,12-,16-,17-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 330.34 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-methyl-10-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 102478298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).