disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate

C33H28Na2O16 — CID 71587963

About disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate

disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate (PubChem CID 71587963) has the molecular formula C33H28Na2O16 and a molecular weight of 726.55 g/mol. Its IUPAC name is disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate
• PubChem CID: 71587963
• Molecular Formula: C33H28Na2O16
• Molecular Weight: 726.55 g/mol
• Exact Mass: 726.12
• IUPAC Name: disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate
• SMILES: COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4OC(=O)CCC(=O)[O-])ccc3O[C@H]2COC(=O)CCC(=O)[O-])ccc1O.[Na+].[Na+]
• InChI: InChI=1S/C33H30O16.2Na/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32;;/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t24-,31-,32+,33-;;/m0../s1
• InChIKey: YIDLJQVKFQDISS-XXOKVDQFSA-L
• XLogP: -5.47
• TPSA: 247.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.55
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate?

The IUPAC name of disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate (CID 71587963) is disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate.

What is the SMILES notation for disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate?

The canonical SMILES for disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate is COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4OC(=O)CCC(=O)[O-])ccc3O[C@H]2COC(=O)CCC(=O)[O-])ccc1O.[Na+].[Na+].

What is the InChIKey of disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate?

The InChIKey is YIDLJQVKFQDISS-XXOKVDQFSA-L. The full InChI is InChI=1S/C33H30O16.2Na/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32;;/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t24-,31-,32+,33-;;/m0../s1.

What are the key properties of disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate?

disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate has a molecular weight of 726.55 g/mol, XLogP of -5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate is sourced from PubChem (CID 71587963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).