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

C22H30O13 — CID 23304635

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

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 23304635) has the molecular formula C22H30O13 and a molecular weight of 502.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 23304635
• Molecular Formula: C22H30O13
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.17
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C22H30O13/c1-31-12-5-2-11(3-6-12)4-7-15(25)32-9-14-16(26)18(28)19(29)21(33-14)35-22(10-24)20(30)17(27)13(8-23)34-22/h2-7,13-14,16-21,23-24,26-30H,8-10H2,1H3/b7-4+/t13-,14-,16-,17+,18+,19-,20+,21-,22+/m1/s1
• InChIKey: OXZQUECTKHRQJG-RJZZIJQHSA-N
• XLogP: -3.12
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 23304635) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1.

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

The InChIKey is OXZQUECTKHRQJG-RJZZIJQHSA-N. The full InChI is InChI=1S/C22H30O13/c1-31-12-5-2-11(3-6-12)4-7-15(25)32-9-14-16(26)18(28)19(29)21(33-14)35-22(10-24)20(30)17(27)13(8-23)34-22/h2-7,13-14,16-21,23-24,26-30H,8-10H2,1H3/b7-4+/t13-,14-,16-,17+,18+,19-,20+,21-,22+/m1/s1.

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

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 502.47 g/mol, XLogP of -3.12, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 23304635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).