[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate

C29H30O13 — CID 75600222

IUPAC[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate
SMILESCCCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30O13/c1-5-6-20-25(37-13(2)30)27(38-14(3)31)28(39-15(4)32)29(41-20)42-26-23(36)22-19(35)11-18(34)12-21(22)40-24(26)16-7-9-17(33)10-8-16/h7-12,20,25,27-29,33-35H,5-6H2,1-4H3
InChIKeyHDCQFGSWWKAJHS-UHFFFAOYSA-N
MW586.55 g/mol
LogP3.28
Rot. Bonds8

About [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate

[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate (PubChem CID 75600222) has the molecular formula C29H30O13 and a molecular weight of 586.55 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate
PubChem CID75600222
Molecular FormulaC29H30O13
Molecular Weight586.55 g/mol
Exact Mass586.17
IUPAC Name[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate
SMILESCCCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30O13/c1-5-6-20-25(37-13(2)30)27(38-14(3)31)28(39-15(4)32)29(41-20)42-26-23(36)22-19(35)11-18(34)12-21(22)40-24(26)16-7-9-17(33)10-8-16/h7-12,20,25,27-29,33-35H,5-6H2,1-4H3
InChIKeyHDCQFGSWWKAJHS-UHFFFAOYSA-N
XLogP3.28
TPSA188.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-propyloxan-3-yl] acetate
CID 66968803
[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate
CID 89313034
[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11503547
[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678
[(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 102047222
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 101406401
[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 166148892
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162967860
[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
[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
CID 74978156
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415
[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 102048868

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate (CID 75600222) is [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate is CCCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate?
The InChIKey is HDCQFGSWWKAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O13/c1-5-6-20-25(37-13(2)30)27(38-14(3)31)28(39-15(4)32)29(41-20)42-26-23(36)22-19(35)11-18(34)12-21(22)40-24(26)16-7-9-17(33)10-8-16/h7-12,20,25,27-29,33-35H,5-6H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate?
[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate has a molecular weight of 586.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate is sourced from PubChem (CID 75600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).