[(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

C35H50O15 — CID 155520732

IUPAC[(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
SMILESC/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12OC(=O)/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C35H50O15/c1-19(11-14-36)7-5-9-21(3)30(43)47-28-29-35(18-39,49-29)27-33(48-32-26(42)25(41)24(40)23(17-38)46-32)45-16-13-34(27,28)50-31(44)22(4)10-6-8-20(2)12-15-37/h9-13,16,23-29,32-33,36-42H,5-8,14-15,17-18H2,1-4H3/b19-11+,20-12+,21-9+,22-10+/t23-,24-,25+,26-,27+,28-,29+,32+,33+,34+,35-/m1/s1
InChIKeyDBVXZTURNWWPHJ-YEBDUWSSSA-N
MW710.77 g/mol
LogP-0.04
Rot. Bonds16

About [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

[(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (PubChem CID 155520732) has the molecular formula C35H50O15 and a molecular weight of 710.77 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
PubChem CID155520732
Molecular FormulaC35H50O15
Molecular Weight710.77 g/mol
Exact Mass710.31
IUPAC Name[(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
SMILESC/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12OC(=O)/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C35H50O15/c1-19(11-14-36)7-5-9-21(3)30(43)47-28-29-35(18-39,49-29)27-33(48-32-26(42)25(41)24(40)23(17-38)46-32)45-16-13-34(27,28)50-31(44)22(4)10-6-8-20(2)12-15-37/h9-13,16,23-29,32-33,36-42H,5-8,14-15,17-18H2,1-4H3/b19-11+,20-12+,21-9+,22-10+/t23-,24-,25+,26-,27+,28-,29+,32+,33+,34+,35-/m1/s1
InChIKeyDBVXZTURNWWPHJ-YEBDUWSSSA-N
XLogP-0.04
TPSA234.43 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163103971
[6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 74105475
[(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 23757047
[(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
CID 163001462
2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14414192
methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 162857628
[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
CID 162894616
2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24728702
(2R,3S,4R,5R,6S)-2-[[(1S,2S,4S,5R,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124833177
(3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24721256
[(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
[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 23955887

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?
The IUPAC name of [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (CID 155520732) is [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.
What is the SMILES notation for [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?
The canonical SMILES for [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12OC(=O)/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?
The InChIKey is DBVXZTURNWWPHJ-YEBDUWSSSA-N. The full InChI is InChI=1S/C35H50O15/c1-19(11-14-36)7-5-9-21(3)30(43)47-28-29-35(18-39,49-29)27-33(48-32-26(42)25(41)24(40)23(17-38)46-32)45-16-13-34(27,28)50-31(44)22(4)10-6-8-20(2)12-15-37/h9-13,16,23-29,32-33,36-42H,5-8,14-15,17-18H2,1-4H3/b19-11+,20-12+,21-9+,22-10+/t23-,24-,25+,26-,27+,28-,29+,32+,33+,34+,35-/m1/s1.
What are the key properties of [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?
[(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate has a molecular weight of 710.77 g/mol, XLogP of -0.04, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6S,10S)-6-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 155520732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).