1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one

C11H12O5 — CID 141224191

IUPAC1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one
SMILESCOc1c(O)c(C(=O)C(C)O)c(O)c2c1C2
InChIInChI=1S/C11H12O5/c1-4(12)8(13)7-9(14)5-3-6(5)11(16-2)10(7)15/h4,12,14-15H,3H2,1-2H3
InChIKeyXCHYJXLDZYVNLY-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.57
Rot. Bonds3

About 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one

1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one (PubChem CID 141224191) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one
PubChem CID141224191
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one
SMILESCOc1c(O)c(C(=O)C(C)O)c(O)c2c1C2
InChIInChI=1S/C11H12O5/c1-4(12)8(13)7-9(14)5-3-6(5)11(16-2)10(7)15/h4,12,14-15H,3H2,1-2H3
InChIKeyXCHYJXLDZYVNLY-UHFFFAOYSA-N
XLogP0.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,5,9,10,14,15,19,20,24,25,29,30,31,32,33,34,35,36,37,38,39,40,41,42-tetracosamethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(31),3,5,8,10,13,15,18(36),19,21(35),23(34),24,26(33),28(32),29,37,39,41-octadecaene
CID 102526850
2-hydroxy-4-(2-hydroxypropanoyl)-3-methoxybenzaldehyde
CID 87503606
2-hydroxy-1-(3-hydroxy-2-methoxy-6-prop-2-enylphenyl)propan-1-one
CID 174904378
4-hydroxy-5,6-dimethoxy-3-[(E,2R)-2-methylhex-4-enoyl]-1H-pyridin-2-one
CID 54697782
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
CID 86131433
1-(2,6-dihydroxy-3,4,5-trimethoxyphenyl)propan-1-one
CID 620679
2,4,6-trimethoxybenzene-1,3,5-triol
CID 102382483
(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate
CID 175155273
1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one
CID 14101406
dimethyl 4,8-dichloro-2,3,6,7-tetramethoxy-9,10-dihydroanthracene-1,5-dicarboxylate
CID 53254578
1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-2-methoxyethanone
CID 14189512
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
CID 102019504

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one?
The IUPAC name of 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one (CID 141224191) is 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one?
The canonical SMILES for 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one is COc1c(O)c(C(=O)C(C)O)c(O)c2c1C2.
What is the InChIKey of 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one?
The InChIKey is XCHYJXLDZYVNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-4(12)8(13)7-9(14)5-3-6(5)11(16-2)10(7)15/h4,12,14-15H,3H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one?
1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one has a molecular weight of 224.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-methoxy-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 141224191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).