(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one

C17H19NO5 — CID 57327576

IUPAC(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)C(C)(C)[C@@H]1CC(C)=O
InChIInChI=1S/C17H19NO5/c1-10(19)9-14-11(2)16(20)23-15(17(14,3)4)12-5-7-13(8-6-12)18(21)22/h5-8,14-15H,2,9H2,1,3-4H3/t14-,15+/m1/s1
InChIKeyQXZICLXNUQRYLF-CABCVRRESA-N
MW317.34 g/mol
LogP3.37
Rot. Bonds4

About (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one

(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one (PubChem CID 57327576) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one.

Molecular Properties

Compound Name(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one
PubChem CID57327576
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)C(C)(C)[C@@H]1CC(C)=O
InChIInChI=1S/C17H19NO5/c1-10(19)9-14-11(2)16(20)23-15(17(14,3)4)12-5-7-13(8-6-12)18(21)22/h5-8,14-15H,2,9H2,1,3-4H3/t14-,15+/m1/s1
InChIKeyQXZICLXNUQRYLF-CABCVRRESA-N
XLogP3.37
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one
CID 102071404
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
CID 139990623
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 53275939
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one
CID 11068926
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 24806586
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one?
The IUPAC name of (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one (CID 57327576) is (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one.
What is the SMILES notation for (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one?
The canonical SMILES for (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one is C=C1C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)C(C)(C)[C@@H]1CC(C)=O.
What is the InChIKey of (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one?
The InChIKey is QXZICLXNUQRYLF-CABCVRRESA-N. The full InChI is InChI=1S/C17H19NO5/c1-10(19)9-14-11(2)16(20)23-15(17(14,3)4)12-5-7-13(8-6-12)18(21)22/h5-8,14-15H,2,9H2,1,3-4H3/t14-,15+/m1/s1.
What are the key properties of (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one?
(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one has a molecular weight of 317.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one is sourced from PubChem (CID 57327576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).