[(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

C50H82O25 — CID 162952637

About [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

[(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (PubChem CID 162952637) has the molecular formula C50H82O25 and a molecular weight of 1083.18 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
• PubChem CID: 162952637
• Molecular Formula: C50H82O25
• Molecular Weight: 1083.18 g/mol
• Exact Mass: 1082.51
• IUPAC Name: [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
• SMILES: C/C(=C/CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)/C(C)=C/CC/C(C)=C\CO)[C@H]1O)CC/C=C(\C)CO[C@H]1O[C@@H](C)[C@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C50H82O25/c1-21(15-17-51)12-10-14-24(4)45(64)72-44-43(75-48-37(60)35(58)30(53)25(5)69-48)33(56)28(8)70-50(44)74-42-32(55)26(6)67-46(39(42)62)65-18-16-22(2)11-9-13-23(3)20-66-47-40(63)41(31(54)27(7)68-47)73-49-38(61)36(59)34(57)29(19-52)71-49/h13-16,25-44,46-63H,9-12,17-20H2,1-8H3/b21-15-,22-16-,23-13+,24-14+/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41?,42+,43+,44+,46-,47-,48+,49-,50+/m0/s1
• InChIKey: YVXOYXPJZAAIED-IJPKLYNQSA-N
• XLogP: -2.91
• TPSA: 381.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.18
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

The IUPAC name of [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (CID 162952637) is [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is C/C(=C/CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)/C(C)=C/CC/C(C)=C\CO)[C@H]1O)CC/C=C(\C)CO[C@H]1O[C@@H](C)[C@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

The InChIKey is YVXOYXPJZAAIED-IJPKLYNQSA-N. The full InChI is InChI=1S/C50H82O25/c1-21(15-17-51)12-10-14-24(4)45(64)72-44-43(75-48-37(60)35(58)30(53)25(5)69-48)33(56)28(8)70-50(44)74-42-32(55)26(6)67-46(39(42)62)65-18-16-22(2)11-9-13-23(3)20-66-47-40(63)41(31(54)27(7)68-47)73-49-38(61)36(59)34(57)29(19-52)71-49/h13-16,25-44,46-63H,9-12,17-20H2,1-8H3/b21-15-,22-16-,23-13+,24-14+/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41?,42+,43+,44+,46-,47-,48+,49-,50+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

[(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate has a molecular weight of 1083.18 g/mol, XLogP of -2.91, 22 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 162952637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).