[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate

C18H26O12 — CID 14216846

About [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate (PubChem CID 14216846) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
• PubChem CID: 14216846
• Molecular Formula: C18H26O12
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
• SMILES: CO[C@H]1O[C@H]([C@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H26O12/c1-8(19)25-7-13(26-9(2)20)14-15(27-10(3)21)16(28-11(4)22)17(29-12(5)23)18(24-6)30-14/h13-18H,7H2,1-6H3/t13-,14+,15+,16-,17-,18-/m0/s1
• InChIKey: DQNITYPHTXMCTK-IZPLOLCNSA-N
• XLogP: -0.35
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate (CID 14216846) is [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate.

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

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

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

The InChIKey is DQNITYPHTXMCTK-IZPLOLCNSA-N. The full InChI is InChI=1S/C18H26O12/c1-8(19)25-7-13(26-9(2)20)14-15(27-10(3)21)16(28-11(4)22)17(29-12(5)23)18(24-6)30-14/h13-18H,7H2,1-6H3/t13-,14+,15+,16-,17-,18-/m0/s1.

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

[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate has a molecular weight of 434.39 g/mol, XLogP of -0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 14216846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).