[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

C30H36O14 — CID 11758576

IUPAC[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
SMILESCOc1ccc(-c2oc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2O)cc1CCC(C)COC(C)=O
InChIInChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)39-3)28-26(37)23(34)21-18(42-28)10-19(29(40-4)24(21)35)43-30-27(38)25(36)22(33)20(11-31)44-30/h7-10,13,20,22,25,27,30-31,33,35-38H,5-6,11-12H2,1-4H3/t13?,20-,22-,25+,27-,30+/m1/s1
InChIKeyRKALOQXJCHTVHF-OAAMRGIISA-N
MW620.60 g/mol
LogP1.20
Rot. Bonds11

About [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

[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 (PubChem CID 11758576) has the molecular formula C30H36O14 and a molecular weight of 620.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11758576
Molecular FormulaC30H36O14
Molecular Weight620.60 g/mol
Exact Mass620.21
IUPAC Name[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
SMILESCOc1ccc(-c2oc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2O)cc1CCC(C)COC(C)=O
InChIInChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)39-3)28-26(37)23(34)21-18(42-28)10-19(29(40-4)24(21)35)43-30-27(38)25(36)22(33)20(11-31)44-30/h7-10,13,20,22,25,27,30-31,33,35-38H,5-6,11-12H2,1-4H3/t13?,20-,22-,25+,27-,30+/m1/s1
InChIKeyRKALOQXJCHTVHF-OAAMRGIISA-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-[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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
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
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
3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 74978504
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
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483
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-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163106354
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(-c2oc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2O)cc1CCC(C)COC(C)=O.
What is the InChIKey of [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?
The InChIKey is RKALOQXJCHTVHF-OAAMRGIISA-N. The full InChI is InChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)39-3)28-26(37)23(34)21-18(42-28)10-19(29(40-4)24(21)35)43-30-27(38)25(36)22(33)20(11-31)44-30/h7-10,13,20,22,25,27,30-31,33,35-38H,5-6,11-12H2,1-4H3/t13?,20-,22-,25+,27-,30+/m1/s1.
What are the key properties of [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?
[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 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-[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 is sourced from PubChem (CID 11758576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).