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

C27H34O16 — CID 162857488

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

[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162857488) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162857488
• Molecular Formula: C27H34O16
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.18
• IUPAC Name: [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(=O)C=Cc1ccc(O)cc1
• InChI: InChI=1S/C27H34O16/c1-13(31)37-22-19(11-29)42-27(12-30,25(22)41-20(35)9-6-16-4-7-17(34)8-5-16)43-26-24(39-15(3)33)23(38-14(2)32)21(36)18(10-28)40-26/h4-9,18-19,21-26,28-30,34,36H,10-12H2,1-3H3/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1
• InChIKey: MVGJIEKABGWVCZ-OMCMIWCBSA-N
• XLogP: -1.71
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162857488) is [(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(=O)C=Cc1ccc(O)cc1.

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

The InChIKey is MVGJIEKABGWVCZ-OMCMIWCBSA-N. The full InChI is InChI=1S/C27H34O16/c1-13(31)37-22-19(11-29)42-27(12-30,25(22)41-20(35)9-6-16-4-7-17(34)8-5-16)43-26-24(39-15(3)33)23(38-14(2)32)21(36)18(10-28)40-26/h4-9,18-19,21-26,28-30,34,36H,10-12H2,1-3H3/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1.

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

[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 614.55 g/mol, XLogP of -1.71, 11 rotatable bonds, 5 hydrogen bond donors, and 16 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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162857488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).