N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide

C13H15NO3 — CID 129383167

IUPACN-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)[C@@H]1O[C@H]1C(C)(C)O2
InChIInChI=1S/C13H15NO3/c1-7(15)14-8-4-5-10-9(6-8)11-12(16-11)13(2,3)17-10/h4-6,11-12H,1-3H3,(H,14,15)/t11-,12+/m0/s1
InChIKeyWXHBTGNSJDAHJQ-NWDGAFQWSA-N
MW233.27 g/mol
LogP2.26
Rot. Bonds1

About N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide

N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide (PubChem CID 129383167) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide
PubChem CID129383167
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)[C@@H]1O[C@H]1C(C)(C)O2
InChIInChI=1S/C13H15NO3/c1-7(15)14-8-4-5-10-9(6-8)11-12(16-11)13(2,3)17-10/h4-6,11-12H,1-3H3,(H,14,15)/t11-,12+/m0/s1
InChIKeyWXHBTGNSJDAHJQ-NWDGAFQWSA-N
XLogP2.26
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide?
The IUPAC name of N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide (CID 129383167) is N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide.
What is the SMILES notation for N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide?
The canonical SMILES for N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)[C@@H]1O[C@H]1C(C)(C)O2.
What is the InChIKey of N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide?
The InChIKey is WXHBTGNSJDAHJQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7(15)14-8-4-5-10-9(6-8)11-12(16-11)13(2,3)17-10/h4-6,11-12H,1-3H3,(H,14,15)/t11-,12+/m0/s1.
What are the key properties of N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide?
N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide has a molecular weight of 233.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide is sourced from PubChem (CID 129383167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).