(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid

C30H30O16 — CID 91310372

IUPAC(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OOC4O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3o2)cc1
InChIInChI=1S/C30H30O16/c1-13(31)40-25-26(41-14(2)32)28(42-15(3)33)30(44-27(25)29(35)36)46-45-21-12-20-22(24(39-6)23(21)38-5)18(34)11-19(43-20)16-7-9-17(37-4)10-8-16/h7-12,25-28,30H,1-6H3,(H,35,36)/t25-,26-,27-,28+,30?/m0/s1
InChIKeyKNKXQKHQJZGJHK-FTVDGDNDSA-N
MW646.55 g/mol
LogP2.40
Rot. Bonds11

About (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid (PubChem CID 91310372) has the molecular formula C30H30O16 and a molecular weight of 646.55 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid
PubChem CID91310372
Molecular FormulaC30H30O16
Molecular Weight646.55 g/mol
Exact Mass646.15
IUPAC Name(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OOC4O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3o2)cc1
InChIInChI=1S/C30H30O16/c1-13(31)40-25-26(41-14(2)32)28(42-15(3)33)30(44-27(25)29(35)36)46-45-21-12-20-22(24(39-6)23(21)38-5)18(34)11-19(43-20)16-7-9-17(37-4)10-8-16/h7-12,25-28,30H,1-6H3,(H,35,36)/t25-,26-,27-,28+,30?/m0/s1
InChIKeyKNKXQKHQJZGJHK-FTVDGDNDSA-N
XLogP2.40
TPSA201.79 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 44545863
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
CID 57327455
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
CID 162924415
[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162855199
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
CID 74977668
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid (CID 91310372) is (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid is COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OOC4O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3o2)cc1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid?
The InChIKey is KNKXQKHQJZGJHK-FTVDGDNDSA-N. The full InChI is InChI=1S/C30H30O16/c1-13(31)40-25-26(41-14(2)32)28(42-15(3)33)30(44-27(25)29(35)36)46-45-21-12-20-22(24(39-6)23(21)38-5)18(34)11-19(43-20)16-7-9-17(37-4)10-8-16/h7-12,25-28,30H,1-6H3,(H,35,36)/t25-,26-,27-,28+,30?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid has a molecular weight of 646.55 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91310372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).