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

C26H38O15 — CID 10674923

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

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate (PubChem CID 10674923) has the molecular formula C26H38O15 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
• PubChem CID: 10674923
• Molecular Formula: C26H38O15
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.22
• IUPAC Name: [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@H](CC[C@H]2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H38O15/c1-12(27)34-11-21-22(36-14(3)29)20(35-13(2)28)10-18(40-21)8-9-19-23(37-15(4)30)24(38-16(5)31)25(39-17(6)32)26(33-7)41-19/h18-26H,8-11H2,1-7H3/t18-,19+,20+,21+,22-,23+,24-,25+,26-/m0/s1
• InChIKey: YMGDQNQJNLGNDE-KYFYIHRVSA-N
• XLogP: 0.52
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate (CID 10674923) is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](CC[C@H]2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is YMGDQNQJNLGNDE-KYFYIHRVSA-N. The full InChI is InChI=1S/C26H38O15/c1-12(27)34-11-21-22(36-14(3)29)20(35-13(2)28)10-18(40-21)8-9-19-23(37-15(4)30)24(38-16(5)31)25(39-17(6)32)26(33-7)41-19/h18-26H,8-11H2,1-7H3/t18-,19+,20+,21+,22-,23+,24-,25+,26-/m0/s1.

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

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate has a molecular weight of 590.58 g/mol, XLogP of 0.52, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10674923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).