1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one

C15H18O4 — CID 144730829

IUPAC1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(OC)cc(O)c2c1OC(C)(C)CC2
InChIInChI=1S/C15H18O4/c1-5-10(16)13-12(18-4)8-11(17)9-6-7-15(2,3)19-14(9)13/h5,8,17H,1,6-7H2,2-4H3
InChIKeyVSJUJARZKZMKEU-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.87
Rot. Bonds3

About 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one

1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one (PubChem CID 144730829) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one
PubChem CID144730829
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(OC)cc(O)c2c1OC(C)(C)CC2
InChIInChI=1S/C15H18O4/c1-5-10(16)13-12(18-4)8-11(17)9-6-7-15(2,3)19-14(9)13/h5,8,17H,1,6-7H2,2-4H3
InChIKeyVSJUJARZKZMKEU-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-2-methylbutan-1-one
CID 163193364
1-(5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)-2-methoxyethanone
CID 134121286
methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate
CID 851414
(E)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 71653320
11-hydroxy-5-methoxy-2,2,9-trimethyl-3,4-dihydronaphtho[3,2-h]chromene-7,12-dione
CID 14729074
7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 10176661
5-bromo-8-methoxy-2,2-dimethyl-3,4-dihydrochromene
CID 171049136
1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone
CID 24882034
(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate
CID 11783942
5,10,11-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
CID 163067078
(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
CID 118199631
1-(2-hydroxy-3-methoxy-6-methylphenyl)prop-2-en-1-one
CID 606040

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one (CID 144730829) is 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one is C=CC(=O)c1c(OC)cc(O)c2c1OC(C)(C)CC2.
What is the InChIKey of 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one?
The InChIKey is VSJUJARZKZMKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-5-10(16)13-12(18-4)8-11(17)9-6-7-15(2,3)19-14(9)13/h5,8,17H,1,6-7H2,2-4H3.
What are the key properties of 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one?
1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one has a molecular weight of 262.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 144730829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).