[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate

C13H14O4 — CID 11481711

IUPAC[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(C)(C)[C@H]1O[C@@H]21
InChIInChI=1S/C13H14O4/c1-7(14)15-8-4-5-9-10(6-8)17-13(2,3)12-11(9)16-12/h4-6,11-12H,1-3H3/t11-,12-/m0/s1
InChIKeySFALVHDYTXLCDN-RYUDHWBXSA-N
MW234.25 g/mol
LogP2.22
Rot. Bonds1

About [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate

[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate (PubChem CID 11481711) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate
PubChem CID11481711
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(C)(C)[C@H]1O[C@@H]21
InChIInChI=1S/C13H14O4/c1-7(14)15-8-4-5-9-10(6-8)17-13(2,3)12-11(9)16-12/h4-6,11-12H,1-3H3/t11-,12-/m0/s1
InChIKeySFALVHDYTXLCDN-RYUDHWBXSA-N
XLogP2.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate?
The IUPAC name of [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate (CID 11481711) is [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate.
What is the SMILES notation for [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate?
The canonical SMILES for [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate is CC(=O)Oc1ccc2c(c1)OC(C)(C)[C@H]1O[C@@H]21.
What is the InChIKey of [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate?
The InChIKey is SFALVHDYTXLCDN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(14)15-8-4-5-9-10(6-8)17-13(2,3)12-11(9)16-12/h4-6,11-12H,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate?
[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate has a molecular weight of 234.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate is sourced from PubChem (CID 11481711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).