2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one

C24H27NO9 — CID 67984141

IUPAC2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one
SMILESC[C@@H]1CN(CC(O)COc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)C[C@H](C)O1
InChIInChI=1S/C24H27NO9/c1-12-8-25(9-13(2)33-12)10-16(27)11-32-19-5-14(3-4-17(19)28)24-23(31)22(30)21-18(29)6-15(26)7-20(21)34-24/h3-7,12-13,16,26-29,31H,8-11H2,1-2H3/t12-,13+,16?
InChIKeyIVRSHMPBRNBENA-OCZCAGDBSA-N
MW473.48 g/mol
LogP2.13
Rot. Bonds6

About 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one

2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one (PubChem CID 67984141) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one
PubChem CID67984141
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one
SMILESC[C@@H]1CN(CC(O)COc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)C[C@H](C)O1
InChIInChI=1S/C24H27NO9/c1-12-8-25(9-13(2)33-12)10-16(27)11-32-19-5-14(3-4-17(19)28)24-23(31)22(30)21-18(29)6-15(26)7-20(21)34-24/h3-7,12-13,16,26-29,31H,8-11H2,1-2H3/t12-,13+,16?
InChIKeyIVRSHMPBRNBENA-OCZCAGDBSA-N
XLogP2.13
TPSA153.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 67984200
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate
CID 25154340
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
CID 159607400
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 163497268

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one?
The IUPAC name of 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one (CID 67984141) is 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one is C[C@@H]1CN(CC(O)COc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)C[C@H](C)O1.
What is the InChIKey of 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one?
The InChIKey is IVRSHMPBRNBENA-OCZCAGDBSA-N. The full InChI is InChI=1S/C24H27NO9/c1-12-8-25(9-13(2)33-12)10-16(27)11-32-19-5-14(3-4-17(19)28)24-23(31)22(30)21-18(29)6-15(26)7-20(21)34-24/h3-7,12-13,16,26-29,31H,8-11H2,1-2H3/t12-,13+,16?.
What are the key properties of 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one?
2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one has a molecular weight of 473.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 67984141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).