[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate

C22H32O12 — CID 134931649

About [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 134931649) has the molecular formula C22H32O12 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
• PubChem CID: 134931649
• Molecular Formula: C22H32O12
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.19
• IUPAC Name: [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
• SMILES: CO[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](CC[C@@H]2O[C@@H](OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O1
• InChI: InChI=1S/C22H32O12/c1-11(23)29-15-9-10-18(27-5)33-16(15)7-8-17-19(30-12(2)24)20(31-13(3)25)21(32-14(4)26)22(28-6)34-17/h9-10,15-22H,7-8H2,1-6H3/t15-,16-,17+,18+,19-,20+,21+,22-/m1/s1
• InChIKey: HZRVKSLVRMZCGD-IJKXCVAVSA-N
• XLogP: 0.79
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	0
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,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate?

The IUPAC name of [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate (CID 134931649) is [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate.

What is the SMILES notation for [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate?

The canonical SMILES for [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate is CO[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](CC[C@@H]2O[C@@H](OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O1.

What is the InChIKey of [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate?

The InChIKey is HZRVKSLVRMZCGD-IJKXCVAVSA-N. The full InChI is InChI=1S/C22H32O12/c1-11(23)29-15-9-10-18(27-5)33-16(15)7-8-17-19(30-12(2)24)20(31-13(3)25)21(32-14(4)26)22(28-6)34-17/h9-10,15-22H,7-8H2,1-6H3/t15-,16-,17+,18+,19-,20+,21+,22-/m1/s1.

What are the key properties of [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate?

[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 488.49 g/mol, XLogP of 0.79, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 134931649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).