[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate

C21H18N2O8 — CID 139039074

IUPAC[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate
SMILESC[C@@H]1COC(=O)/C=C\C[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C21H18N2O8/c1-13-12-30-20(24)8-4-7-19(18-6-3-2-5-17(13)18)31-21(25)14-9-15(22(26)27)11-16(10-14)23(28)29/h2-6,8-11,13,19H,7,12H2,1H3/b8-4-/t13-,19+/m1/s1
InChIKeyPZTVLUGYAWOWTB-UZGJAOCOSA-N
MW426.38 g/mol
LogP4.01
Rot. Bonds4

About [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate

[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate (PubChem CID 139039074) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate
PubChem CID139039074
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate
SMILESC[C@@H]1COC(=O)/C=C\C[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C21H18N2O8/c1-13-12-30-20(24)8-4-7-19(18-6-3-2-5-17(13)18)31-21(25)14-9-15(22(26)27)11-16(10-14)23(28)29/h2-6,8-11,13,19H,7,12H2,1H3/b8-4-/t13-,19+/m1/s1
InChIKeyPZTVLUGYAWOWTB-UZGJAOCOSA-N
XLogP4.01
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate (CID 139039074) is [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate is C[C@@H]1COC(=O)/C=C\C[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate?
The InChIKey is PZTVLUGYAWOWTB-UZGJAOCOSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-13-12-30-20(24)8-4-7-19(18-6-3-2-5-17(13)18)31-21(25)14-9-15(22(26)27)11-16(10-14)23(28)29/h2-6,8-11,13,19H,7,12H2,1H3/b8-4-/t13-,19+/m1/s1.
What are the key properties of [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate?
[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate has a molecular weight of 426.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139039074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).