methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate

C23H30O14 — CID 11124281

About methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11124281) has the molecular formula C23H30O14 and a molecular weight of 530.48 g/mol. Its IUPAC name is methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 11124281
• Molecular Formula: C23H30O14
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.16
• IUPAC Name: methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1[C@@H]2C[C@H](C[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC2=O
• InChI: InChI=1S/C23H30O14/c1-9(24)31-8-16-18(32-10(2)25)19(33-11(3)26)20(34-12(4)27)23(37-16)36-15-7-13-6-14(21(28)35-13)17(15)22(29)30-5/h13-20,23H,6-8H2,1-5H3/t13-,14+,15-,16-,17+,18-,19+,20-,23-/m1/s1
• InChIKey: ZWOPEUWFCQFKAQ-PMOZWHOQSA-N
• XLogP: -0.42
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 11124281) is methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H]2C[C@H](C[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC2=O.

What is the InChIKey of methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is ZWOPEUWFCQFKAQ-PMOZWHOQSA-N. The full InChI is InChI=1S/C23H30O14/c1-9(24)31-8-16-18(32-10(2)25)19(33-11(3)26)20(34-12(4)27)23(37-16)36-15-7-13-6-14(21(28)35-13)17(15)22(29)30-5/h13-20,23H,6-8H2,1-5H3/t13-,14+,15-,16-,17+,18-,19+,20-,23-/m1/s1.

What are the key properties of methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?

methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 530.48 g/mol, XLogP of -0.42, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11124281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).