[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C22H28O11 — CID 38360727

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 38360727) has the molecular formula C22H28O11 and a molecular weight of 468.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 38360727
• Molecular Formula: C22H28O11
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.16
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@H](CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)COC(=O)C1
• InChI: InChI=1S/C22H28O11/c1-12(22(29)8-17(25)32-11-22)9-31-21-20(28)19(27)18(26)15(33-21)10-30-16(24)7-4-13-2-5-14(23)6-3-13/h2-7,12,15,18-21,23,26-29H,8-11H2,1H3/b7-4+/t12-,15-,18-,19+,20-,21-,22-/m1/s1
• InChIKey: NXPCNLFQDUFGJK-RPUDBBOQSA-N
• XLogP: -0.91
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 38360727) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@H](CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)COC(=O)C1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is NXPCNLFQDUFGJK-RPUDBBOQSA-N. The full InChI is InChI=1S/C22H28O11/c1-12(22(29)8-17(25)32-11-22)9-31-21-20(28)19(27)18(26)15(33-21)10-30-16(24)7-4-13-2-5-14(23)6-3-13/h2-7,12,15,18-21,23,26-29H,8-11H2,1H3/b7-4+/t12-,15-,18-,19+,20-,21-,22-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 468.46 g/mol, XLogP of -0.91, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 38360727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).