1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone

C16H20O4 — CID 24882034

IUPAC1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone
SMILESC=CCc1c2c(c(O)c(O)c1C(C)=O)OC(C)(C)CC2
InChIInChI=1S/C16H20O4/c1-5-6-10-11-7-8-16(3,4)20-15(11)14(19)13(18)12(10)9(2)17/h5,18-19H,1,6-8H2,2-4H3
InChIKeyOILBFIKMHVYKOP-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.13
Rot. Bonds3

About 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone

1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone (PubChem CID 24882034) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone
PubChem CID24882034
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone
SMILESC=CCc1c2c(c(O)c(O)c1C(C)=O)OC(C)(C)CC2
InChIInChI=1S/C16H20O4/c1-5-6-10-11-7-8-16(3,4)20-15(11)14(19)13(18)12(10)9(2)17/h5,18-19H,1,6-8H2,2-4H3
InChIKeyOILBFIKMHVYKOP-UHFFFAOYSA-N
XLogP3.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,5,7-tetramethyl-8-prop-2-enyl-3,4-dihydrochromen-6-ol
CID 19877385
3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
CID 54682569
1-(5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)-2-methoxyethanone
CID 134121286
5-(2-hydroxyethyl)-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 11622944
5-(hydroxymethyl)-2,2,8-trimethyl-3,4-dihydrochromen-6-ol
CID 53473720
1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one
CID 144730829
(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one
CID 162870961
1-(7-hydroxy-2,2,8-trimethyl-3,4-dihydrochromen-6-yl)ethanone
CID 12529749
(3R)-4,5-dihydroxy-3,7,7-trimethyl-8,9-dihydro-3H-furo[3,4-f]chromen-1-one
CID 162983137
trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate
CID 164687688
methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate
CID 851414
1-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methyl-4-prop-2-enylfuran-3-yl]ethanone
CID 640343

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone?
The IUPAC name of 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone (CID 24882034) is 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone.
What is the SMILES notation for 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone?
The canonical SMILES for 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone is C=CCc1c2c(c(O)c(O)c1C(C)=O)OC(C)(C)CC2.
What is the InChIKey of 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone?
The InChIKey is OILBFIKMHVYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-6-10-11-7-8-16(3,4)20-15(11)14(19)13(18)12(10)9(2)17/h5,18-19H,1,6-8H2,2-4H3.
What are the key properties of 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone?
1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone has a molecular weight of 276.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone is sourced from PubChem (CID 24882034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).