7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one

C22H22O5 — CID 126604946

IUPAC7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
SMILESC=CC(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C22H22O5/c1-2-17(23)9-10-18(24)14-26-19-11-8-16-12-20(15-6-4-3-5-7-15)22(25)27-21(16)13-19/h2-8,11-13,16,18,21,24H,1,9-10,14H2
InChIKeyZWWYUWGWLJSXGJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.98
Rot. Bonds8

About 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one

7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one (PubChem CID 126604946) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
PubChem CID126604946
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
SMILESC=CC(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C22H22O5/c1-2-17(23)9-10-18(24)14-26-19-11-8-16-12-20(15-6-4-3-5-7-15)22(25)27-21(16)13-19/h2-8,11-13,16,18,21,24H,1,9-10,14H2
InChIKeyZWWYUWGWLJSXGJ-UHFFFAOYSA-N
XLogP2.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
The IUPAC name of 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one (CID 126604946) is 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one is C=CC(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.
What is the InChIKey of 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
The InChIKey is ZWWYUWGWLJSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-2-17(23)9-10-18(24)14-26-19-11-8-16-12-20(15-6-4-3-5-7-15)22(25)27-21(16)13-19/h2-8,11-13,16,18,21,24H,1,9-10,14H2.
What are the key properties of 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one has a molecular weight of 366.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 126604946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).