[(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C25H32O15 — CID 154791054

About [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 154791054) has the molecular formula C25H32O15 and a molecular weight of 572.52 g/mol. Its IUPAC name is [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 154791054
• Molecular Formula: C25H32O15
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.17
• IUPAC Name: [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC1C(O[C@]2(CO)OC(CO)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)OC(CO)C(O)C1OC(C)=O
• InChI: InChI=1S/C25H32O15/c1-12(29)35-21-19(33)16(9-26)37-24(22(21)36-13(2)30)40-25(11-28)23(20(34)17(10-27)39-25)38-18(32)8-5-14-3-6-15(31)7-4-14/h3-8,16-17,19-24,26-28,31,33-34H,9-11H2,1-2H3/b8-5+/t16?,17?,19?,20?,21?,22?,23?,24?,25-/m0/s1
• InChIKey: FZMDIDGEIHZDQW-DEHZEXBDSA-N
• XLogP: -2.28
• TPSA: 227.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 154791054) is [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC1C(O[C@]2(CO)OC(CO)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)OC(CO)C(O)C1OC(C)=O.

What is the InChIKey of [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is FZMDIDGEIHZDQW-DEHZEXBDSA-N. The full InChI is InChI=1S/C25H32O15/c1-12(29)35-21-19(33)16(9-26)37-24(22(21)36-13(2)30)40-25(11-28)23(20(34)17(10-27)39-25)38-18(32)8-5-14-3-6-15(31)7-4-14/h3-8,16-17,19-24,26-28,31,33-34H,9-11H2,1-2H3/b8-5+/t16?,17?,19?,20?,21?,22?,23?,24?,25-/m0/s1.

What are the key properties of [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 572.52 g/mol, XLogP of -2.28, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 154791054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).