methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate

C18H28O10 — CID 162880206

About methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate

methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 162880206) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate
• PubChem CID: 162880206
• Molecular Formula: C18H28O10
• Molecular Weight: 404.41 g/mol
• Exact Mass: 404.17
• IUPAC Name: methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate
• SMILES: COC(=O)C1=CC[C@@H](OO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12
• InChI: InChI=1S/C18H28O10/c1-7-10(20)5-9-8(17(24)25-2)3-4-11(13(7)9)27-28-18-16(23)15(22)14(21)12(6-19)26-18/h3,7,9-16,18-23H,4-6H2,1-2H3/t7-,9+,10+,11+,12+,13+,14+,15-,16+,18-/m0/s1
• InChIKey: WWANWAJXDXUPRU-FMYLLROCSA-N
• XLogP: -1.76
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.41
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?

The IUPAC name of methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate (CID 162880206) is methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate.

What is the SMILES notation for methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?

The canonical SMILES for methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate is COC(=O)C1=CC[C@@H](OO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12.

What is the InChIKey of methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?

The InChIKey is WWANWAJXDXUPRU-FMYLLROCSA-N. The full InChI is InChI=1S/C18H28O10/c1-7-10(20)5-9-8(17(24)25-2)3-4-11(13(7)9)27-28-18-16(23)15(22)14(21)12(6-19)26-18/h3,7,9-16,18-23H,4-6H2,1-2H3/t7-,9+,10+,11+,12+,13+,14+,15-,16+,18-/m0/s1.

What are the key properties of methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?

methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 404.41 g/mol, XLogP of -1.76, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,3aS,7R,7aS)-2-hydroxy-1-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 162880206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).