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

C13H14O4 — CID 72978618

IUPAC(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(C)(C)C1OC21
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
InChIKeySFALVHDYTXLCDN-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.22
Rot. Bonds1

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

(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate (PubChem CID 72978618) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate
PubChem CID72978618
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(C)(C)C1OC21
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
InChIKeySFALVHDYTXLCDN-UHFFFAOYSA-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'}

Analyze (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1aS,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl] acetate
CID 11481711
1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
CID 129383166
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 13222925
N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide
CID 129383167
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401
(1aS,7bR)-2,2-dimethyl-6-propoxy-1a,7b-dihydrooxireno[2,3-c]chromene
CID 129385470
(2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl)methanol
CID 135080425
[(1R,2R,9R,10R)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945296
[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945298
[4-amino-3-(3-aminophenyl)phenyl] acetate
CID 68787000
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
(1aS,7bS)-6-benzyl-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 10825653

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate?
The IUPAC name of (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate (CID 72978618) is (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate?
The canonical SMILES for (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate is CC(=O)Oc1ccc2c(c1)OC(C)(C)C1OC21.
What is the InChIKey of (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate?
The InChIKey is SFALVHDYTXLCDN-UHFFFAOYSA-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.
What are the key properties of (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate?
(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 (2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-5-yl) acetate is sourced from PubChem (CID 72978618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).