[(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

C25H36O12 — CID 23757047

IUPAC[(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
SMILESC=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12O
InChIInChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1
InChIKeyPRWWZXHOHQRKDQ-SVDQWWJBSA-N
MW528.55 g/mol
LogP-1.23
Rot. Bonds9

About [(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

[(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 (PubChem CID 23757047) has the molecular formula C25H36O12 and a molecular weight of 528.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23757047
Molecular FormulaC25H36O12
Molecular Weight528.55 g/mol
Exact Mass528.22
IUPAC Name[(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
SMILESC=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12O
InChIInChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1
InChIKeyPRWWZXHOHQRKDQ-SVDQWWJBSA-N
XLogP-1.23
TPSA187.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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,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 with MolForge

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Launch Full Analysis

Related Compounds

[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
[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
[(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
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
[(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 163090281
(1S,4aS,5R,6S,7S,7aR)-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-4a,5,6,7-tetrol
CID 10667455
(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11461715
(2R,3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132587039
(2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10382095
[(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
(6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate
CID 162875944
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,6R,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol
CID 162987713

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12O.
What is the InChIKey of [(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?
The InChIKey is PRWWZXHOHQRKDQ-SVDQWWJBSA-N. The full InChI is InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 528.55 g/mol, XLogP of -1.23, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23757047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).