3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one

C22H24O5 — CID 123142462

IUPAC3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
SMILESCC1C(=O)Oc2ccc(O)cc2C1C.CC1C(=O)Oc2ccccc2C1C
InChIInChI=1S/C11H12O3.C11H12O2/c1-6-7(2)11(13)14-10-4-3-8(12)5-9(6)10;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10/h3-7,12H,1-2H3;3-8H,1-2H3
InChIKeyLVQJUJXMQJRETF-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.40
Rot. Bonds

About 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one

3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one (PubChem CID 123142462) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
PubChem CID123142462
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
SMILESCC1C(=O)Oc2ccc(O)cc2C1C.CC1C(=O)Oc2ccccc2C1C
InChIInChI=1S/C11H12O3.C11H12O2/c1-6-7(2)11(13)14-10-4-3-8(12)5-9(6)10;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10/h3-7,12H,1-2H3;3-8H,1-2H3
InChIKeyLVQJUJXMQJRETF-UHFFFAOYSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one?
The IUPAC name of 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one (CID 123142462) is 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one is CC1C(=O)Oc2ccc(O)cc2C1C.CC1C(=O)Oc2ccccc2C1C.
What is the InChIKey of 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one?
The InChIKey is LVQJUJXMQJRETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C11H12O2/c1-6-7(2)11(13)14-10-4-3-8(12)5-9(6)10;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10/h3-7,12H,1-2H3;3-8H,1-2H3.
What are the key properties of 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one?
3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one has a molecular weight of 368.43 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 123142462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).