[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C42H48O23 — CID 163171455

About [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163171455) has the molecular formula C42H48O23 and a molecular weight of 920.82 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163171455
• Molecular Formula: C42H48O23
• Molecular Weight: 920.82 g/mol
• Exact Mass: 920.26
• IUPAC Name: [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](COC(=O)/C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@@H]4O)OC3c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H48O23/c1-15-29(48)33(52)36(55)40(60-15)59-14-27-32(51)35(54)38(57)42(65-27)63-25-12-20-23(61-39(25)17-8-21(45)30(49)22(46)9-17)10-19(44)11-24(20)62-41-37(56)34(53)31(50)26(64-41)13-58-28(47)7-4-16-2-5-18(43)6-3-16/h2-12,15,26-27,29,31-46,48-57H,13-14H2,1H3/b7-4-/t15-,26+,27+,29-,31+,32+,33+,34-,35-,36-,37-,38+,39?,40+,41+,42+/m0/s1
• InChIKey: VNTUAJZHJWSXGX-POHNLVNPSA-N
• XLogP: -2.20
• TPSA: 374.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.82
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163171455) is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](COC(=O)/C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@@H]4O)OC3c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is VNTUAJZHJWSXGX-POHNLVNPSA-N. The full InChI is InChI=1S/C42H48O23/c1-15-29(48)33(52)36(55)40(60-15)59-14-27-32(51)35(54)38(57)42(65-27)63-25-12-20-23(61-39(25)17-8-21(45)30(49)22(46)9-17)10-19(44)11-24(20)62-41-37(56)34(53)31(50)26(64-41)13-58-28(47)7-4-16-2-5-18(43)6-3-16/h2-12,15,26-27,29,31-46,48-57H,13-14H2,1H3/b7-4-/t15-,26+,27+,29-,31+,32+,33+,34-,35-,36-,37-,38+,39?,40+,41+,42+/m0/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 920.82 g/mol, XLogP of -2.20, 12 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163171455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).