1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone

C14H20O2 — CID 6428345

IUPAC1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone
SMILESCC(=O)[C@]12C[C@]3(C)C(=CCC[C@H]3C)C[C@H]1O2
InChIInChI=1S/C14H20O2/c1-9-5-4-6-11-7-12-14(16-12,10(2)15)8-13(9,11)3/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-,13+,14-/m1/s1
InChIKeyOQXGSYYUEPULKW-WBMYTEFPSA-N
MW220.31 g/mol
LogP2.87
Rot. Bonds1

About 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone

1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone (PubChem CID 6428345) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone.

Molecular Properties

Compound Name1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone
PubChem CID6428345
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone
SMILESCC(=O)[C@]12C[C@]3(C)C(=CCC[C@H]3C)C[C@H]1O2
InChIInChI=1S/C14H20O2/c1-9-5-4-6-11-7-12-14(16-12,10(2)15)8-13(9,11)3/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-,13+,14-/m1/s1
InChIKeyOQXGSYYUEPULKW-WBMYTEFPSA-N
XLogP2.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone?
The IUPAC name of 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone (CID 6428345) is 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone.
What is the SMILES notation for 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone?
The canonical SMILES for 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone is CC(=O)[C@]12C[C@]3(C)C(=CCC[C@H]3C)C[C@H]1O2.
What is the InChIKey of 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone?
The InChIKey is OQXGSYYUEPULKW-WBMYTEFPSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-5-4-6-11-7-12-14(16-12,10(2)15)8-13(9,11)3/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-,13+,14-/m1/s1.
What are the key properties of 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone?
1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone has a molecular weight of 220.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone is sourced from PubChem (CID 6428345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).