(7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate

C11H13ClO7 — CID 14491205

IUPAC(7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate
SMILES[H]/[O+]=c1\ccoc2c1C(=O)CC(C)(C)C2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H12O3.ClHO4/c1-11(2)5-8(13)10-7(12)3-4-14-9(10)6-11;2-1(3,4)5/h3-4H,5-6H2,1-2H3;(H,2,3,4,5)
InChIKeyATJREGOKJMZIPY-UHFFFAOYSA-N
MW292.67 g/mol
LogP-3.32
Rot. Bonds

About (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate

(7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate (PubChem CID 14491205) has the molecular formula C11H13ClO7 and a molecular weight of 292.67 g/mol. Its IUPAC name is (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate.

Molecular Properties

Compound Name(7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate
PubChem CID14491205
Molecular FormulaC11H13ClO7
Molecular Weight292.67 g/mol
Exact Mass292.03
IUPAC Name(7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate
SMILES[H]/[O+]=c1\ccoc2c1C(=O)CC(C)(C)C2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H12O3.ClHO4/c1-11(2)5-8(13)10-7(12)3-4-14-9(10)6-11;2-1(3,4)5/h3-4H,5-6H2,1-2H3;(H,2,3,4,5)
InChIKeyATJREGOKJMZIPY-UHFFFAOYSA-N
XLogP-3.32
TPSA143.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 5-3.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

CID 788398
CID 788398
CID 68829033
CID 68829033
CID 90113209
CID 90113209
CID 906160
CID 906160
CID 14491206
CID 14491206
CID 50941225
CID 50941225
CID 52993849
CID 52993849
CID 102262125
CID 102262125
CID 121014615
CID 121014615
CID 131664786
CID 131664786

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate?
The IUPAC name of (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate (CID 14491205) is (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate.
What is the SMILES notation for (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate?
The canonical SMILES for (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate is [H]/[O+]=c1\ccoc2c1C(=O)CC(C)(C)C2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate?
The InChIKey is ATJREGOKJMZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.ClHO4/c1-11(2)5-8(13)10-7(12)3-4-14-9(10)6-11;2-1(3,4)5/h3-4H,5-6H2,1-2H3;(H,2,3,4,5).
What are the key properties of (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate?
(7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate has a molecular weight of 292.67 g/mol, XLogP of -3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-5-oxo-6,8-dihydrochromen-4-ylidene)oxidanium perchlorate is sourced from PubChem (CID 14491205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).