4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid

C33H30O16 — CID 124929906

IUPAC4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid
SMILESCOc1cc([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
InChIInChI=1S/C33H30O16/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)/t24-,31+,32+,33-/m1/s1
InChIKeyJXTPWYSSFFOISU-PZUNRUEYSA-N
MW682.59 g/mol
LogP3.19
Rot. Bonds12

About 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid

4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid (PubChem CID 124929906) has the molecular formula C33H30O16 and a molecular weight of 682.59 g/mol. Its IUPAC name is 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid
PubChem CID124929906
Molecular FormulaC33H30O16
Molecular Weight682.59 g/mol
Exact Mass682.15
IUPAC Name4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid
SMILESCOc1cc([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
InChIInChI=1S/C33H30O16/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)/t24-,31+,32+,33-/m1/s1
InChIKeyJXTPWYSSFFOISU-PZUNRUEYSA-N
XLogP3.19
TPSA241.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.59
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid (CID 124929906) is 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid 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.
What is the InChIKey of 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
The InChIKey is JXTPWYSSFFOISU-PZUNRUEYSA-N. The full InChI is InChI=1S/C33H30O16/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)/t24-,31+,32+,33-/m1/s1.
What are the key properties of 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid has a molecular weight of 682.59 g/mol, XLogP of 3.19, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-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-oxobutanoic acid is sourced from PubChem (CID 124929906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).