5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate

C33H51NO12 — CID 162811129

About 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate

5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate (PubChem CID 162811129) has the molecular formula C33H51NO12 and a molecular weight of 653.77 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
• PubChem CID: 162811129
• Molecular Formula: C33H51NO12
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.34
• IUPAC Name: 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
• SMILES: COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2OC(C)C)[C@H](C=C2CCCCC2)[C@@H]1C=CC1CC(C(=O)[O-])C[NH+](CCO)C1
• InChI: InChI=1S/C33H51NO12/c1-19(2)44-29-28(38)27(37)26(17-36)45-33(29)46-32-24(14-20-7-5-4-6-8-20)23(25(18-43-32)31(41)42-3)10-9-21-13-22(30(39)40)16-34(15-21)11-12-35/h9-10,14,18-19,21-24,26-29,32-33,35-38H,4-8,11-13,15-17H2,1-3H3,(H,39,40)/t21?,22?,23-,24+,26+,27+,28-,29-,32+,33-/m0/s1
• InChIKey: ONXKLWUBARUPIV-GRYPYQNSSA-N
• XLogP: -1.41
• TPSA: 188.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The IUPAC name of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate (CID 162811129) is 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The canonical SMILES for 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate is COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2OC(C)C)[C@H](C=C2CCCCC2)[C@@H]1C=CC1CC(C(=O)[O-])C[NH+](CCO)C1.

What is the InChIKey of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The InChIKey is ONXKLWUBARUPIV-GRYPYQNSSA-N. The full InChI is InChI=1S/C33H51NO12/c1-19(2)44-29-28(38)27(37)26(17-36)45-33(29)46-32-24(14-20-7-5-4-6-8-20)23(25(18-43-32)31(41)42-3)10-9-21-13-22(30(39)40)16-34(15-21)11-12-35/h9-10,14,18-19,21-24,26-29,32-33,35-38H,4-8,11-13,15-17H2,1-3H3,(H,39,40)/t21?,22?,23-,24+,26+,27+,28-,29-,32+,33-/m0/s1.

What are the key properties of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate has a molecular weight of 653.77 g/mol, XLogP of -1.41, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 162811129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).