[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C27H30O13 — CID 162983735

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162983735) has the molecular formula C27H30O13 and a molecular weight of 562.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162983735
• Molecular Formula: C27H30O13
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.17
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O
• InChI: InChI=1S/C27H30O13/c1-3-17-25(36-13-18-24(33)35-11-10-27(17,18)34)40-26-23(37-14(2)29)21(32)22(19(12-28)38-26)39-20(31)9-6-15-4-7-16(30)8-5-15/h3-9,13,17,19,21-23,25-26,28,30,32,34H,1,10-12H2,2H3/t17-,19+,21-,22+,23+,25-,26-,27+/m0/s1
• InChIKey: YZBJKHZNDVUYIY-SXNMRIMVSA-N
• XLogP: 0.06
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162983735) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is YZBJKHZNDVUYIY-SXNMRIMVSA-N. The full InChI is InChI=1S/C27H30O13/c1-3-17-25(36-13-18-24(33)35-11-10-27(17,18)34)40-26-23(37-14(2)29)21(32)22(19(12-28)38-26)39-20(31)9-6-15-4-7-16(30)8-5-15/h3-9,13,17,19,21-23,25-26,28,30,32,34H,1,10-12H2,2H3/t17-,19+,21-,22+,23+,25-,26-,27+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 562.52 g/mol, XLogP of 0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162983735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).