[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C34H38O16 — CID 162889563

About [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162889563) has the molecular formula C34H38O16 and a molecular weight of 702.66 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162889563
• Molecular Formula: C34H38O16
• Molecular Weight: 702.66 g/mol
• Exact Mass: 702.22
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)Cc1cc(=O)c2c(C)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)c2o1
• InChI: InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3/t21-,22-,26-,27-,28+,29+,30-,32+,33-,34-/m0/s1
• InChIKey: DHSFJZHHJGPZGG-RJTXXGFWSA-N
• XLogP: -1.10
• TPSA: 263.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162889563) is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)Cc1cc(=O)c2c(C)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)c2o1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is DHSFJZHHJGPZGG-RJTXXGFWSA-N. The full InChI is InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3/t21-,22-,26-,27-,28+,29+,30-,32+,33-,34-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 702.66 g/mol, XLogP of -1.10, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162889563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).