2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one

C45H45NO9 — CID 67984200

IUPAC2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
SMILESC[C@@H]1CN(CC(O)COc2cc(-c3oc4cc(OCc5ccccc5)cc(O)c4c(=O)c3OCc3ccccc3)ccc2OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C45H45NO9/c1-30-23-46(24-31(2)54-30)25-36(47)29-52-40-20-35(18-19-39(40)51-27-33-14-8-4-9-15-33)44-45(53-28-34-16-10-5-11-17-34)43(49)42-38(48)21-37(22-41(42)55-44)50-26-32-12-6-3-7-13-32/h3-22,30-31,36,47-48H,23-29H2,1-2H3/t30-,31+,36?
InChIKeyHAKDEBANXKTAHN-WWYJVWMZSA-N
MW743.85 g/mol
LogP7.75
Rot. Bonds15

About 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one

2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one (PubChem CID 67984200) has the molecular formula C45H45NO9 and a molecular weight of 743.85 g/mol. Its IUPAC name is 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one.

Molecular Properties

Compound Name2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
PubChem CID67984200
Molecular FormulaC45H45NO9
Molecular Weight743.85 g/mol
Exact Mass743.31
IUPAC Name2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
SMILESC[C@@H]1CN(CC(O)COc2cc(-c3oc4cc(OCc5ccccc5)cc(O)c4c(=O)c3OCc3ccccc3)ccc2OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C45H45NO9/c1-30-23-46(24-31(2)54-30)25-36(47)29-52-40-20-35(18-19-39(40)51-27-33-14-8-4-9-15-33)44-45(53-28-34-16-10-5-11-17-34)43(49)42-38(48)21-37(22-41(42)55-44)50-26-32-12-6-3-7-13-32/h3-22,30-31,36,47-48H,23-29H2,1-2H3/t30-,31+,36?
InChIKeyHAKDEBANXKTAHN-WWYJVWMZSA-N
XLogP7.75
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one
CID 67984141
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-[3,4-bis(phenylmethoxy)phenyl]-3-methoxy-5-(2-morpholin-4-ylethoxy)-7-phenylmethoxychromen-4-one
CID 142688378
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
CID 11571404
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one?
The IUPAC name of 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) is 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one.
What is the SMILES notation for 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one?
The canonical SMILES for 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one is C[C@@H]1CN(CC(O)COc2cc(-c3oc4cc(OCc5ccccc5)cc(O)c4c(=O)c3OCc3ccccc3)ccc2OCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one?
The InChIKey is HAKDEBANXKTAHN-WWYJVWMZSA-N. The full InChI is InChI=1S/C45H45NO9/c1-30-23-46(24-31(2)54-30)25-36(47)29-52-40-20-35(18-19-39(40)51-27-33-14-8-4-9-15-33)44-45(53-28-34-16-10-5-11-17-34)43(49)42-38(48)21-37(22-41(42)55-44)50-26-32-12-6-3-7-13-32/h3-22,30-31,36,47-48H,23-29H2,1-2H3/t30-,31+,36?.
What are the key properties of 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one?
2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one has a molecular weight of 743.85 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 67984200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).