methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate

C22H32O12 — CID 162994736

About methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate

methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 162994736) has the molecular formula C22H32O12 and a molecular weight of 488.49 g/mol. Its IUPAC name is methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
• PubChem CID: 162994736
• Molecular Formula: C22H32O12
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.19
• IUPAC Name: methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
• SMILES: COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(C)=O)C[C@]2(C)OC(C)=O
• InChI: InChI=1S/C22H32O12/c1-9(24)31-13-7-22(3,34-10(2)25)16-12(6-5-11(15(13)16)20(29)30-4)32-21-19(28)18(27)17(26)14(8-23)33-21/h5,12-19,21,23,26-28H,6-8H2,1-4H3/t12-,13-,14-,15+,16+,17-,18+,19-,21-,22+/m1/s1
• InChIKey: QUEGEOVGSSVCOE-RGDXPMQOSA-N
• XLogP: -1.44
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	4
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 methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?

The IUPAC name of methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate (CID 162994736) is methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate.

What is the SMILES notation for methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?

The canonical SMILES for methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate is COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(C)=O)C[C@]2(C)OC(C)=O.

What is the InChIKey of methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?

The InChIKey is QUEGEOVGSSVCOE-RGDXPMQOSA-N. The full InChI is InChI=1S/C22H32O12/c1-9(24)31-13-7-22(3,34-10(2)25)16-12(6-5-11(15(13)16)20(29)30-4)32-21-19(28)18(27)17(26)14(8-23)33-21/h5,12-19,21,23,26-28H,6-8H2,1-4H3/t12-,13-,14-,15+,16+,17-,18+,19-,21-,22+/m1/s1.

What are the key properties of methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?

methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 488.49 g/mol, XLogP of -1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 162994736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).