[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate

C30H36O14 — CID 11169521

IUPAC[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate
SMILESCOc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(CCC(C)COC(C)=O)c3)c(O)c(=O)c2c1OC
InChIInChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)33)27-25(37)23(35)21-18(42-27)10-19(28(39-3)29(21)40-4)43-30-26(38)24(36)22(34)20(11-31)44-30/h7-10,13,20,22,24,26,30-31,33-34,36-38H,5-6,11-12H2,1-4H3/t13?,20-,22-,24+,26-,30+/m1/s1
InChIKeyHZZDWLYOGZLAAP-BHTRRSMVSA-N
MW620.60 g/mol
LogP1.20
Rot. Bonds11

About [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate

[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate (PubChem CID 11169521) has the molecular formula C30H36O14 and a molecular weight of 620.60 g/mol. Its IUPAC name is [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate
PubChem CID11169521
Molecular FormulaC30H36O14
Molecular Weight620.60 g/mol
Exact Mass620.21
IUPAC Name[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate
SMILESCOc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(CCC(C)COC(C)=O)c3)c(O)c(=O)c2c1OC
InChIInChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)33)27-25(37)23(35)21-18(42-27)10-19(28(39-3)29(21)40-4)43-30-26(38)24(36)22(34)20(11-31)44-30/h7-10,13,20,22,24,26,30-31,33-34,36-38H,5-6,11-12H2,1-4H3/t13?,20-,22-,24+,26-,30+/m1/s1
InChIKeyHZZDWLYOGZLAAP-BHTRRSMVSA-N
XLogP1.20
TPSA214.81 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate with MolForge

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Related Compounds

[4-[5-[3,5-dihydroxy-6-methoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-methoxyphenyl]-2-methylbutyl] acetate
CID 11758576
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162943322
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 122213617
3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one
CID 10573935
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162845922
2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
CID 46700870
3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 74978504
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162818285
5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162848548
3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163027427
5-hydroxy-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
CID 162863079

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate?
The IUPAC name of [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate (CID 11169521) is [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate?
The canonical SMILES for [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate is COc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(CCC(C)COC(C)=O)c3)c(O)c(=O)c2c1OC.
What is the InChIKey of [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate?
The InChIKey is HZZDWLYOGZLAAP-BHTRRSMVSA-N. The full InChI is InChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)33)27-25(37)23(35)21-18(42-27)10-19(28(39-3)29(21)40-4)43-30-26(38)24(36)22(34)20(11-31)44-30/h7-10,13,20,22,24,26,30-31,33-34,36-38H,5-6,11-12H2,1-4H3/t13?,20-,22-,24+,26-,30+/m1/s1.
What are the key properties of [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate?
[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate has a molecular weight of 620.60 g/mol, XLogP of 1.20, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate is sourced from PubChem (CID 11169521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).