(1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C14H15NO4 — CID 59584622

IUPAC(1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1noc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C14H15NO4/c1-5-9(6(2)19-15-5)12-13(16)10-7-3-4-8(18-7)11(10)14(12)17/h7-8,10-12H,3-4H2,1-2H3/t7-,8+,10+,11-,12?
InChIKeyHPQBDYCJXTUSCG-WSLGOKMXSA-N
MW261.28 g/mol
LogP1.32
Rot. Bonds1

About (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584622) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584622
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1noc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C14H15NO4/c1-5-9(6(2)19-15-5)12-13(16)10-7-3-4-8(18-7)11(10)14(12)17/h7-8,10-12H,3-4H2,1-2H3/t7-,8+,10+,11-,12?
InChIKeyHPQBDYCJXTUSCG-WSLGOKMXSA-N
XLogP1.32
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584622) is (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1noc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HPQBDYCJXTUSCG-WSLGOKMXSA-N. The full InChI is InChI=1S/C14H15NO4/c1-5-9(6(2)19-15-5)12-13(16)10-7-3-4-8(18-7)11(10)14(12)17/h7-8,10-12H,3-4H2,1-2H3/t7-,8+,10+,11-,12?.
What are the key properties of (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 261.28 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).