[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate

C20H18N2O6 — CID 98558464

IUPAC[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate
SMILESO=C(O[C@@H]1C=C[C@@]23C=CC=C[C@]12CCCC3)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c23-18(14-11-15(21(24)25)13-16(12-14)22(26)27)28-17-5-10-19-6-1-3-8-20(17,19)9-4-2-7-19/h1,3,5-6,8,10-13,17H,2,4,7,9H2/t17-,19+,20+/m1/s1
InChIKeyGICOYOXIYCQZAO-HOJAQTOUSA-N
MW382.37 g/mol
LogP4.27
Rot. Bonds4

About [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate

[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate (PubChem CID 98558464) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate
PubChem CID98558464
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate
SMILESO=C(O[C@@H]1C=C[C@@]23C=CC=C[C@]12CCCC3)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c23-18(14-11-15(21(24)25)13-16(12-14)22(26)27)28-17-5-10-19-6-1-3-8-20(17,19)9-4-2-7-19/h1,3,5-6,8,10-13,17H,2,4,7,9H2/t17-,19+,20+/m1/s1
InChIKeyGICOYOXIYCQZAO-HOJAQTOUSA-N
XLogP4.27
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
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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Related Compounds

[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate
CID 123158374
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
CID 3125189
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
CID 101176915
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate
CID 139039016

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate (CID 98558464) is [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate is O=C(O[C@@H]1C=C[C@@]23C=CC=C[C@]12CCCC3)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate?
The InChIKey is GICOYOXIYCQZAO-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-18(14-11-15(21(24)25)13-16(12-14)22(26)27)28-17-5-10-19-6-1-3-8-20(17,19)9-4-2-7-19/h1,3,5-6,8,10-13,17H,2,4,7,9H2/t17-,19+,20+/m1/s1.
What are the key properties of [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate?
[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate has a molecular weight of 382.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 98558464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).