bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)

C195H214O101 — CID 174399589

IUPACbis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc2oc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc(=O)c2c(O)c1O.COc1cc2oc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc(=O)c2c(O)c1O
InChIInChI=1S/3C25H28O13.2C24H26O13.3C24H26O12/c3*1-32-14-5-10(12-7-11(27)18-13(36-12)8-16(34-3)24(35-4)20(18)29)6-15(33-2)23(14)38-25-22(31)21(30)19(28)17(9-26)37-25;2*1-32-13-7-12-17(20(29)18(13)27)10(26)6-11(35-12)9-4-14(33-2)23(15(5-9)34-3)37-24-22(31)21(30)19(28)16(8-25)36-24;3*1-31-11-6-12(26)19-13(27)8-14(34-15(19)7-11)10-4-16(32-2)23(17(5-10)33-3)36-24-22(30)21(29)20(28)18(9-25)35-24/h3*5-8,17,19,21-22,25-26,28-31H,9H2,1-4H3;2*4-7,16,19,21-22,24-25,27-31H,8H2,1-3H3;3*4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t3*17-,19-,21+,22-,25+;2*16-,19-,21+,22-,24+;3*18-,20-,21+,22-,24+/m11111111/s1
InChIKeyKNIAQOUTKPOOKV-SHKPWXCGSA-N
MW4173.76 g/mol
LogP2.40
Rot. Bonds59

About bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)

bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one) (PubChem CID 174399589) has the molecular formula C195H214O101 and a molecular weight of 4173.76 g/mol. Its IUPAC name is bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one).

Molecular Properties

Compound Namebis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)
PubChem CID174399589
Molecular FormulaC195H214O101
Molecular Weight4173.76 g/mol
Exact Mass4171.16
IUPAC Namebis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc2oc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc(=O)c2c(O)c1O.COc1cc2oc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc(=O)c2c(O)c1O
InChIInChI=1S/3C25H28O13.2C24H26O13.3C24H26O12/c3*1-32-14-5-10(12-7-11(27)18-13(36-12)8-16(34-3)24(35-4)20(18)29)6-15(33-2)23(14)38-25-22(31)21(30)19(28)17(9-26)37-25;2*1-32-13-7-12-17(20(29)18(13)27)10(26)6-11(35-12)9-4-14(33-2)23(15(5-9)34-3)37-24-22(31)21(30)19(28)16(8-25)36-24;3*1-31-11-6-12(26)19-13(27)8-14(34-15(19)7-11)10-4-16(32-2)23(17(5-10)33-3)36-24-22(30)21(29)20(28)18(9-25)35-24/h3*5-8,17,19,21-22,25-26,28-31H,9H2,1-4H3;2*4-7,16,19,21-22,24-25,27-31H,8H2,1-3H3;3*4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t3*17-,19-,21+,22-,25+;2*16-,19-,21+,22-,24+;3*18-,20-,21+,22-,24+/m11111111/s1
InChIKeyKNIAQOUTKPOOKV-SHKPWXCGSA-N
XLogP2.40
TPSA1488.23 Ų
H-Bond Donors42
H-Bond Acceptors101
Rotatable Bonds59
Heavy Atoms296
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004173.76
LogP ≤ 52.40
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 10101

Analyze bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)?
The IUPAC name of bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one) (CID 174399589) is bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one).
What is the SMILES notation for bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)?
The canonical SMILES for bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one) is COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.COc1cc2oc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc(=O)c2c(O)c1O.COc1cc2oc(-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc(=O)c2c(O)c1O.
What is the InChIKey of bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)?
The InChIKey is KNIAQOUTKPOOKV-SHKPWXCGSA-N. The full InChI is InChI=1S/3C25H28O13.2C24H26O13.3C24H26O12/c3*1-32-14-5-10(12-7-11(27)18-13(36-12)8-16(34-3)24(35-4)20(18)29)6-15(33-2)23(14)38-25-22(31)21(30)19(28)17(9-26)37-25;2*1-32-13-7-12-17(20(29)18(13)27)10(26)6-11(35-12)9-4-14(33-2)23(15(5-9)34-3)37-24-22(31)21(30)19(28)16(8-25)36-24;3*1-31-11-6-12(26)19-13(27)8-14(34-15(19)7-11)10-4-16(32-2)23(17(5-10)33-3)36-24-22(30)21(29)20(28)18(9-25)35-24/h3*5-8,17,19,21-22,25-26,28-31H,9H2,1-4H3;2*4-7,16,19,21-22,24-25,27-31H,8H2,1-3H3;3*4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t3*17-,19-,21+,22-,25+;2*16-,19-,21+,22-,24+;3*18-,20-,21+,22-,24+/m11111111/s1.
What are the key properties of bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)?
bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one) has a molecular weight of 4173.76 g/mol, XLogP of 2.40, 59 rotatable bonds, 42 hydrogen bond donors, and 101 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one) is sourced from PubChem (CID 174399589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).