1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone

C13H14O3 — CID 129383166

IUPAC1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@H]1O[C@@H]1C(C)(C)O2
InChIInChI=1S/C13H14O3/c1-7(14)8-4-5-10-9(6-8)11-12(15-11)13(2,3)16-10/h4-6,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyHHPHMEFAEUXBAX-NEPJUHHUSA-N
MW218.25 g/mol
LogP2.50
Rot. Bonds1

About 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone

1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone (PubChem CID 129383166) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
PubChem CID129383166
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@H]1O[C@@H]1C(C)(C)O2
InChIInChI=1S/C13H14O3/c1-7(14)8-4-5-10-9(6-8)11-12(15-11)13(2,3)16-10/h4-6,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyHHPHMEFAEUXBAX-NEPJUHHUSA-N
XLogP2.50
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide
CID 129383167
1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
CID 13222916
(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl)methanol
CID 135080425
[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate
CID 11481711
(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate
CID 72978618
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 13222925
[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate
CID 88718422
(1aS,7bS)-6-benzyl-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 10825653
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide
CID 141324871
(1aS,7bR)-2,2-dimethyl-6-propoxy-1a,7b-dihydrooxireno[2,3-c]chromene
CID 129385470

Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone?
The IUPAC name of 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone (CID 129383166) is 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone.
What is the SMILES notation for 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone?
The canonical SMILES for 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone is CC(=O)c1ccc2c(c1)[C@H]1O[C@@H]1C(C)(C)O2.
What is the InChIKey of 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone?
The InChIKey is HHPHMEFAEUXBAX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14O3/c1-7(14)8-4-5-10-9(6-8)11-12(15-11)13(2,3)16-10/h4-6,11-12H,1-3H3/t11-,12+/m1/s1.
What are the key properties of 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone?
1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone has a molecular weight of 218.25 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone is sourced from PubChem (CID 129383166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).