[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

C47H50O26 — CID 4518790

IUPAC[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIInChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3
InChIKeySYDKOLLYPJCLPT-UHFFFAOYSA-N
MW1030.89 g/mol
LogP2.62
Rot. Bonds16

About [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 4518790) has the molecular formula C47H50O26 and a molecular weight of 1030.89 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID4518790
Molecular FormulaC47H50O26
Molecular Weight1030.89 g/mol
Exact Mass1030.26
IUPAC Name[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIInChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3
InChIKeySYDKOLLYPJCLPT-UHFFFAOYSA-N
XLogP2.62
TPSA330.13 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.89
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate with MolForge

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Related Compounds

[3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 3328849
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162902251
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate
CID 45270097
[3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 4015509
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99649202
[4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 162966683
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 162946637
[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
CID 20728514
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methyl acetate
CID 2817549
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
CID 11989249
[6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 163002994
[2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate
CID 134929367

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate (CID 4518790) is [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1.
What is the InChIKey of [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is SYDKOLLYPJCLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3.
What are the key properties of [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 1030.89 g/mol, XLogP of 2.62, 16 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 4518790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).