5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C35H45NO11 — CID 171354377

IUPAC5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OCCCCN4CCOCC4)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C35H45NO11/c1-20(2)7-12-24-26(44-16-6-5-13-36-14-17-43-18-15-36)19-25(37)27-29(39)34(47-35-31(41)30(40)28(38)21(3)45-35)32(46-33(24)27)22-8-10-23(42-4)11-9-22/h7-11,19,21,28,30-31,35,37-38,40-41H,5-6,12-18H2,1-4H3/t21-,28-,30+,31+,35-/m1/s1
InChIKeyWISLZDRHVVDECU-NGHQBMGZSA-N
MW655.74 g/mol
LogP3.38
Rot. Bonds12

About 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 171354377) has the molecular formula C35H45NO11 and a molecular weight of 655.74 g/mol. Its IUPAC name is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID171354377
Molecular FormulaC35H45NO11
Molecular Weight655.74 g/mol
Exact Mass655.30
IUPAC Name5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OCCCCN4CCOCC4)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C35H45NO11/c1-20(2)7-12-24-26(44-16-6-5-13-36-14-17-43-18-15-36)19-25(37)27-29(39)34(47-35-31(41)30(40)28(38)21(3)45-35)32(46-33(24)27)22-8-10-23(42-4)11-9-22/h7-11,19,21,28,30-31,35,37-38,40-41H,5-6,12-18H2,1-4H3/t21-,28-,30+,31+,35-/m1/s1
InChIKeyWISLZDRHVVDECU-NGHQBMGZSA-N
XLogP3.38
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.74
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 72714409
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 156773012
[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate
CID 171351577
3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 125463409
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163090238
3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 20833234
3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 139597174
5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162988964
5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 22524520
3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 71473528
3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 162917107
3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 162937183

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 171354377) is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCCN4CCOCC4)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is WISLZDRHVVDECU-NGHQBMGZSA-N. The full InChI is InChI=1S/C35H45NO11/c1-20(2)7-12-24-26(44-16-6-5-13-36-14-17-43-18-15-36)19-25(37)27-29(39)34(47-35-31(41)30(40)28(38)21(3)45-35)32(46-33(24)27)22-8-10-23(42-4)11-9-22/h7-11,19,21,28,30-31,35,37-38,40-41H,5-6,12-18H2,1-4H3/t21-,28-,30+,31+,35-/m1/s1.
What are the key properties of 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 655.74 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 171354377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).