[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate

C22H35NO7 — CID 70512867

IUPAC[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C(=C\CO[N+](=O)[O-])CO[C@@]1(C)CCCC(C)C(=O)CC=C(C)C
InChIInChI=1S/C22H35NO7/c1-16(2)8-10-20(25)17(3)7-6-13-22(5)21(30-18(4)24)11-9-19(15-28-22)12-14-29-23(26)27/h8,12,17,21H,6-7,9-11,13-15H2,1-5H3/b19-12+/t17?,21-,22+/m1/s1
InChIKeyICBYWCULGUOXLP-IXFMJGBMSA-N
MW425.52 g/mol
LogP4.35
Rot. Bonds11

About [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate

[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate (PubChem CID 70512867) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate
PubChem CID70512867
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C(=C\CO[N+](=O)[O-])CO[C@@]1(C)CCCC(C)C(=O)CC=C(C)C
InChIInChI=1S/C22H35NO7/c1-16(2)8-10-20(25)17(3)7-6-13-22(5)21(30-18(4)24)11-9-19(15-28-22)12-14-29-23(26)27/h8,12,17,21H,6-7,9-11,13-15H2,1-5H3/b19-12+/t17?,21-,22+/m1/s1
InChIKeyICBYWCULGUOXLP-IXFMJGBMSA-N
XLogP4.35
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate?
The IUPAC name of [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate (CID 70512867) is [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate?
The canonical SMILES for [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate is CC(=O)O[C@@H]1CC/C(=C\CO[N+](=O)[O-])CO[C@@]1(C)CCCC(C)C(=O)CC=C(C)C.
What is the InChIKey of [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate?
The InChIKey is ICBYWCULGUOXLP-IXFMJGBMSA-N. The full InChI is InChI=1S/C22H35NO7/c1-16(2)8-10-20(25)17(3)7-6-13-22(5)21(30-18(4)24)11-9-19(15-28-22)12-14-29-23(26)27/h8,12,17,21H,6-7,9-11,13-15H2,1-5H3/b19-12+/t17?,21-,22+/m1/s1.
What are the key properties of [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate?
[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate has a molecular weight of 425.52 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate is sourced from PubChem (CID 70512867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).