[(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C32H48NO8+ — CID 15560436

IUPAC[(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCC(C)=CCc1cc(C(=O)OC[C@@H]2CC[N+]3(C)CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H48NO8/c1-19(2)8-10-21-15-24(31(38)39-18-23-12-14-33(5)13-6-7-25(23)33)16-22(11-9-20(3)4)30(21)41-32-29(37)28(36)27(35)26(17-34)40-32/h8-9,15-16,23,25-29,32,34-37H,6-7,10-14,17-18H2,1-5H3/q+1/t23-,25+,26+,27+,28-,29+,32-,33?/m0/s1
InChIKeyMCVJFJJSFDTAGC-GFYGSFRASA-N
MW574.74 g/mol
LogP2.67
Rot. Bonds10

About [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 15560436) has the molecular formula C32H48NO8+ and a molecular weight of 574.74 g/mol. Its IUPAC name is [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID15560436
Molecular FormulaC32H48NO8+
Molecular Weight574.74 g/mol
Exact Mass574.34
IUPAC Name[(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCC(C)=CCc1cc(C(=O)OC[C@@H]2CC[N+]3(C)CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H48NO8/c1-19(2)8-10-21-15-24(31(38)39-18-23-12-14-33(5)13-6-7-25(23)33)16-22(11-9-20(3)4)30(21)41-32-29(37)28(36)27(35)26(17-34)40-32/h8-9,15-16,23,25-29,32,34-37H,6-7,10-14,17-18H2,1-5H3/q+1/t23-,25+,26+,27+,28-,29+,32-,33?/m0/s1
InChIKeyMCVJFJJSFDTAGC-GFYGSFRASA-N
XLogP2.67
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate with MolForge

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Related Compounds

[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162964507
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 15674322
[(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
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163003194
methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
CID 162856523
1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 85134319
methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
CID 11757982
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 124766486
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
CID 10031663
methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
CID 95223103

Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 15560436) is [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CC(C)=CCc1cc(C(=O)OC[C@@H]2CC[N+]3(C)CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is MCVJFJJSFDTAGC-GFYGSFRASA-N. The full InChI is InChI=1S/C32H48NO8/c1-19(2)8-10-21-15-24(31(38)39-18-23-12-14-33(5)13-6-7-25(23)33)16-22(11-9-20(3)4)30(21)41-32-29(37)28(36)27(35)26(17-34)40-32/h8-9,15-16,23,25-29,32,34-37H,6-7,10-14,17-18H2,1-5H3/q+1/t23-,25+,26+,27+,28-,29+,32-,33?/m0/s1.
What are the key properties of [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
[(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 574.74 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 15560436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).