[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

C21H28O12 — CID 154831931

About [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 154831931) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 154831931
• Molecular Formula: C21H28O12
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.16
• IUPAC Name: [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21-/m0/s1
• InChIKey: ASHAUBLELZYXKD-JAWXOLASSA-N
• XLogP: -3.13
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 154831931) is [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?

The InChIKey is ASHAUBLELZYXKD-JAWXOLASSA-N. The full InChI is InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?

[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 472.44 g/mol, XLogP of -3.13, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 154831931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).