[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C37H40O18 — CID 154831557

About [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 154831557) has the molecular formula C37H40O18 and a molecular weight of 772.71 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 154831557
• Molecular Formula: C37H40O18
• Molecular Weight: 772.71 g/mol
• Exact Mass: 772.22
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1O[C@H](OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)[C@@H](OC[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H40O18/c1-15-28(44)33(49)36(51-14-25-30(46)32(48)29(45)24(53-25)13-50-26(43)9-4-16-2-6-18(38)7-3-16)37(52-15)55-35-31(47)27-22(42)11-19(39)12-23(27)54-34(35)17-5-8-20(40)21(41)10-17/h2-12,15,24-25,28-30,32-42,44-46,48-49H,13-14H2,1H3/b9-4+/t15-,24-,25+,28-,29-,30+,32+,33+,34?,35?,36+,37-/m1/s1
• InChIKey: UBGKOOFDNZQREZ-ZBMZOSKNSA-N
• XLogP: -0.13
• TPSA: 291.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.71
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 154831557) is [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@H]1O[C@H](OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)[C@@H](OC[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is UBGKOOFDNZQREZ-ZBMZOSKNSA-N. The full InChI is InChI=1S/C37H40O18/c1-15-28(44)33(49)36(51-14-25-30(46)32(48)29(45)24(53-25)13-50-26(43)9-4-16-2-6-18(38)7-3-16)37(52-15)55-35-31(47)27-22(42)11-19(39)12-23(27)54-34(35)17-5-8-20(40)21(41)10-17/h2-12,15,24-25,28-30,32-42,44-46,48-49H,13-14H2,1H3/b9-4+/t15-,24-,25+,28-,29-,30+,32+,33+,34?,35?,36+,37-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 772.71 g/mol, XLogP of -0.13, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 154831557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).