2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one

C16H16O3 — CID 12000280

IUPAC2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one
SMILESCC1(C)CCC2=C(O1)C1(CO1)c1ccccc1C2=O
InChIInChI=1S/C16H16O3/c1-15(2)8-7-11-13(17)10-5-3-4-6-12(10)16(9-18-16)14(11)19-15/h3-6H,7-9H2,1-2H3
InChIKeyXGFZRMCJSKBFKE-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.95
Rot. Bonds

About 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one

2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one (PubChem CID 12000280) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one.

Molecular Properties

Compound Name2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one
PubChem CID12000280
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one
SMILESCC1(C)CCC2=C(O1)C1(CO1)c1ccccc1C2=O
InChIInChI=1S/C16H16O3/c1-15(2)8-7-11-13(17)10-5-3-4-6-12(10)16(9-18-16)14(11)19-15/h3-6H,7-9H2,1-2H3
InChIKeyXGFZRMCJSKBFKE-UHFFFAOYSA-N
XLogP2.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one?
The IUPAC name of 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one (CID 12000280) is 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one.
What is the SMILES notation for 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one?
The canonical SMILES for 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one is CC1(C)CCC2=C(O1)C1(CO1)c1ccccc1C2=O.
What is the InChIKey of 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one?
The InChIKey is XGFZRMCJSKBFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-15(2)8-7-11-13(17)10-5-3-4-6-12(10)16(9-18-16)14(11)19-15/h3-6H,7-9H2,1-2H3.
What are the key properties of 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one?
2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one has a molecular weight of 256.30 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylspiro[3,4-dihydrobenzo[g]chromene-10,2'-oxirane]-5-one is sourced from PubChem (CID 12000280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).