dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate

C18H26O12 — CID 134833645

About dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate

dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate (PubChem CID 134833645) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
• PubChem CID: 134833645
• Molecular Formula: C18H26O12
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)C1C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]1OC
• InChI: InChI=1S/C18H26O12/c1-8(19)27-7-11-14(28-9(2)20)15(29-10(3)21)12(18(26-6)30-11)13(16(22)24-4)17(23)25-5/h11-15,18H,7H2,1-6H3/t11?,12?,14-,15?,18-/m1/s1
• InChIKey: DGHSPRYAFRRPTM-QDAROJAPSA-N
• XLogP: -0.64
• 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	-0.64
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?

The IUPAC name of dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate (CID 134833645) is dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?

The canonical SMILES for dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate is COC(=O)C(C(=O)OC)C1C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]1OC.

What is the InChIKey of dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?

The InChIKey is DGHSPRYAFRRPTM-QDAROJAPSA-N. The full InChI is InChI=1S/C18H26O12/c1-8(19)27-7-11-14(28-9(2)20)15(29-10(3)21)12(18(26-6)30-11)13(16(22)24-4)17(23)25-5/h11-15,18H,7H2,1-6H3/t11?,12?,14-,15?,18-/m1/s1.

What are the key properties of dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?

dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate has a molecular weight of 434.39 g/mol, XLogP of -0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate is sourced from PubChem (CID 134833645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).