1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one

C26H32O6 — CID 162883991

IUPAC1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c(O)c3c2OC(C(C)(C)O)C3)cc1
InChIInChI=1S/C26H32O6/c1-15(2)6-12-18-23(28)19-14-21(26(3,4)30)32-25(19)22(24(18)29)20(27)13-9-16-7-10-17(31-5)11-8-16/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3
InChIKeyRGJKZMFTSNVWKJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.51
Rot. Bonds8

About 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 162883991) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID162883991
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c(O)c3c2OC(C(C)(C)O)C3)cc1
InChIInChI=1S/C26H32O6/c1-15(2)6-12-18-23(28)19-14-21(26(3,4)30)32-25(19)22(24(18)29)20(27)13-9-16-7-10-17(31-5)11-8-16/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3
InChIKeyRGJKZMFTSNVWKJ-UHFFFAOYSA-N
XLogP4.51
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876
(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
CID 162888733
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
CID 118655300
3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]propan-1-one
CID 73331657
5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate
CID 25202647
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 14237664
1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
CID 102289321
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
5-[3-(4-methoxyphenyl)propanoyl]furan-2-carboxylic acid
CID 106946853
1-(4-methoxyphenyl)-4,4-dimethylhexan-3-one
CID 114974365

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one (CID 162883991) is 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c(O)c3c2OC(C(C)(C)O)C3)cc1.
What is the InChIKey of 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is RGJKZMFTSNVWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-15(2)6-12-18-23(28)19-14-21(26(3,4)30)32-25(19)22(24(18)29)20(27)13-9-16-7-10-17(31-5)11-8-16/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3.
What are the key properties of 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 440.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 162883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).