[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate

C22H28O12 — CID 118715425

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 118715425) has the molecular formula C22H28O12 and a molecular weight of 484.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 118715425
• Molecular Formula: C22H28O12
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.16
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@H]21
• InChI: InChI=1S/C22H28O12/c1-5-13-14-6-7-28-20(27)15(14)8-30-21(13)34-22-19(32-12(4)25)18(31-11(3)24)17(26)16(33-22)9-29-10(2)23/h5,8,13-14,16-19,21-22,26H,1,6-7,9H2,2-4H3/t13-,14+,16-,17-,18+,19-,21+,22+/m1/s1
• InChIKey: PDOGRHLUXBLKAT-FGFQXQBLSA-N
• XLogP: 0.12
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate (CID 118715425) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@H]21.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is PDOGRHLUXBLKAT-FGFQXQBLSA-N. The full InChI is InChI=1S/C22H28O12/c1-5-13-14-6-7-28-20(27)15(14)8-30-21(13)34-22-19(32-12(4)25)18(31-11(3)24)17(26)16(33-22)9-29-10(2)23/h5,8,13-14,16-19,21-22,26H,1,6-7,9H2,2-4H3/t13-,14+,16-,17-,18+,19-,21+,22+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 484.45 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118715425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).