[(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate

C22H28N2O6 — CID 139117751

IUPAC[(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate
SMILESC=C1[C@H]([C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)(C)C)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H28N2O6/c1-12-17(9-14-10-18(12)22(14,5)6)19(21(2,3)4)30-20(25)13-7-15(23(26)27)11-16(8-13)24(28)29/h7-8,11,14,17-19H,1,9-10H2,2-6H3/t14-,17-,18-,19-/m1/s1
InChIKeyYGRDXAYPTMZVQA-UTRMSSBJSA-N
MW416.47 g/mol
LogP5.31
Rot. Bonds5

About [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate

[(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate (PubChem CID 139117751) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate
PubChem CID139117751
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name[(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate
SMILESC=C1[C@H]([C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)(C)C)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H28N2O6/c1-12-17(9-14-10-18(12)22(14,5)6)19(21(2,3)4)30-20(25)13-7-15(23(26)27)11-16(8-13)24(28)29/h7-8,11,14,17-19H,1,9-10H2,2-6H3/t14-,17-,18-,19-/m1/s1
InChIKeyYGRDXAYPTMZVQA-UTRMSSBJSA-N
XLogP5.31
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate (CID 139117751) is [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate is C=C1[C@H]([C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)(C)C)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate?
The InChIKey is YGRDXAYPTMZVQA-UTRMSSBJSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-12-17(9-14-10-18(12)22(14,5)6)19(21(2,3)4)30-20(25)13-7-15(23(26)27)11-16(8-13)24(28)29/h7-8,11,14,17-19H,1,9-10H2,2-6H3/t14-,17-,18-,19-/m1/s1.
What are the key properties of [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate?
[(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate has a molecular weight of 416.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2,2-dimethylpropyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139117751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).