[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

C36H53NO12 — CID 162940990

About [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate (PubChem CID 162940990) has the molecular formula C36H53NO12 and a molecular weight of 691.82 g/mol. Its IUPAC name is [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate.

Molecular Properties

• Compound Name: [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
• PubChem CID: 162940990
• Molecular Formula: C36H53NO12
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.36
• IUPAC Name: [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
• SMILES: CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(CC=C(C)C)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
• InChI: InChI=1S/C36H53NO12/c1-19(2)7-9-21-14-24(34(44)45-18-23-11-13-37-12-5-6-25(23)37)15-22(10-8-20(3)4)32(21)48-36-33(30(42)28(40)26(16-38)47-36)49-35-31(43)29(41)27(17-39)46-35/h7-8,14-15,23,25-31,33,35-36,38-43H,5-6,9-13,16-18H2,1-4H3/t23-,25+,26+,27+,28-,29-,30+,31+,33-,35-,36+/m0/s1
• InChIKey: LLZLNFVFAZZRDM-NCSKBREWSA-N
• XLogP: 0.99
• TPSA: 187.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

The IUPAC name of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate (CID 162940990) is [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate.

What is the SMILES notation for [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

The canonical SMILES for [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate is CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(CC=C(C)C)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O.

What is the InChIKey of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

The InChIKey is LLZLNFVFAZZRDM-NCSKBREWSA-N. The full InChI is InChI=1S/C36H53NO12/c1-19(2)7-9-21-14-24(34(44)45-18-23-11-13-37-12-5-6-25(23)37)15-22(10-8-20(3)4)32(21)48-36-33(30(42)28(40)26(16-38)47-36)49-35-31(43)29(41)27(17-39)46-35/h7-8,14-15,23,25-31,33,35-36,38-43H,5-6,9-13,16-18H2,1-4H3/t23-,25+,26+,27+,28-,29-,30+,31+,33-,35-,36+/m0/s1.

What are the key properties of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate has a molecular weight of 691.82 g/mol, XLogP of 0.99, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 162940990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).