ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate

C21H22N2O8 — CID 134864831

IUPACethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC3C1CC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C3C2
InChIInChI=1S/C21H22N2O8/c1-2-30-21(25)19-11-3-4-15-16(19)5-6-18(17(15)9-11)31-20(24)12-7-13(22(26)27)10-14(8-12)23(28)29/h3-4,7-8,10-11,15-19H,2,5-6,9H2,1H3/t11?,15?,16?,17?,18-,19?/m1/s1
InChIKeyAURVRCHKUXRRNB-JSKJOMAYSA-N
MW430.41 g/mol
LogP3.44
Rot. Bonds6

About ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate

ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate (PubChem CID 134864831) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
PubChem CID134864831
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Nameethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC3C1CC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C3C2
InChIInChI=1S/C21H22N2O8/c1-2-30-21(25)19-11-3-4-15-16(19)5-6-18(17(15)9-11)31-20(24)12-7-13(22(26)27)10-14(8-12)23(28)29/h3-4,7-8,10-11,15-19H,2,5-6,9H2,1H3/t11?,15?,16?,17?,18-,19?/m1/s1
InChIKeyAURVRCHKUXRRNB-JSKJOMAYSA-N
XLogP3.44
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate?
The IUPAC name of ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate (CID 134864831) is ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate is CCOC(=O)C1C2C=CC3C1CC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C3C2.
What is the InChIKey of ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate?
The InChIKey is AURVRCHKUXRRNB-JSKJOMAYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-2-30-21(25)19-11-3-4-15-16(19)5-6-18(17(15)9-11)31-20(24)12-7-13(22(26)27)10-14(8-12)23(28)29/h3-4,7-8,10-11,15-19H,2,5-6,9H2,1H3/t11?,15?,16?,17?,18-,19?/m1/s1.
What are the key properties of ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate?
ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate is sourced from PubChem (CID 134864831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).