8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one

C28H32O4 — CID 73441611

IUPAC8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one
SMILESC=CCC1CC2=C(OC)C(CC=C)(CC=C)C(=O)C(C(=O)c3ccccc3)=C2OC1(C)C
InChIInChI=1S/C28H32O4/c1-7-13-20-18-21-24(32-27(20,4)5)22(23(29)19-14-11-10-12-15-19)25(30)28(16-8-2,17-9-3)26(21)31-6/h7-12,14-15,20H,1-3,13,16-18H2,4-6H3
InChIKeyYYMLGTVQFFGHSU-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.14
Rot. Bonds9

About 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one

8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one (PubChem CID 73441611) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one.

Molecular Properties

Compound Name8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one
PubChem CID73441611
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one
SMILESC=CCC1CC2=C(OC)C(CC=C)(CC=C)C(=O)C(C(=O)c3ccccc3)=C2OC1(C)C
InChIInChI=1S/C28H32O4/c1-7-13-20-18-21-24(32-27(20,4)5)22(23(29)19-14-11-10-12-15-19)25(30)28(16-8-2,17-9-3)26(21)31-6/h7-12,14-15,20H,1-3,13,16-18H2,4-6H3
InChIKeyYYMLGTVQFFGHSU-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one?
The IUPAC name of 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one (CID 73441611) is 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one.
What is the SMILES notation for 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one?
The canonical SMILES for 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one is C=CCC1CC2=C(OC)C(CC=C)(CC=C)C(=O)C(C(=O)c3ccccc3)=C2OC1(C)C.
What is the InChIKey of 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one?
The InChIKey is YYMLGTVQFFGHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c1-7-13-20-18-21-24(32-27(20,4)5)22(23(29)19-14-11-10-12-15-19)25(30)28(16-8-2,17-9-3)26(21)31-6/h7-12,14-15,20H,1-3,13,16-18H2,4-6H3.
What are the key properties of 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one?
8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one has a molecular weight of 432.56 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one is sourced from PubChem (CID 73441611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).