[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C29H36O17 — CID 102502728

About [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 102502728) has the molecular formula C29H36O17 and a molecular weight of 656.59 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 102502728
• Molecular Formula: C29H36O17
• Molecular Weight: 656.59 g/mol
• Exact Mass: 656.20
• IUPAC Name: [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
• InChI: InChI=1S/C29H36O17/c1-14(32)39-12-21-23(38)25(41-16(3)34)26(42-17(4)35)28(43-21)46-29(13-31)27(24(40-15(2)33)20(11-30)45-29)44-22(37)10-7-18-5-8-19(36)9-6-18/h5-10,20-21,23-28,30-31,36,38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24-,25+,26-,27+,28-,29+/m1/s1
• InChIKey: LRTIWOFXXBAHMK-SZPJFCLSSA-N
• XLogP: -1.14
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.59
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 102502728) is [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O.

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

The InChIKey is LRTIWOFXXBAHMK-SZPJFCLSSA-N. The full InChI is InChI=1S/C29H36O17/c1-14(32)39-12-21-23(38)25(41-16(3)34)26(42-17(4)35)28(43-21)46-29(13-31)27(24(40-15(2)33)20(11-30)45-29)44-22(37)10-7-18-5-8-19(36)9-6-18/h5-10,20-21,23-28,30-31,36,38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24-,25+,26-,27+,28-,29+/m1/s1.

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

[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 656.59 g/mol, XLogP of -1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102502728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).