(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid

C23H36O12 — CID 124906198

IUPAC(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)OC)O[C@H]1O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)/b13-8+/t14-,17-,18+,19-,21+,22-,23-/m0/s1
InChIKeyLVOGPECZHVNNHD-NPXPPSBWSA-N
MW504.53 g/mol
LogP-0.19
Rot. Bonds13

About (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid (PubChem CID 124906198) has the molecular formula C23H36O12 and a molecular weight of 504.53 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
PubChem CID124906198
Molecular FormulaC23H36O12
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)OC)O[C@H]1O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)/b13-8+/t14-,17-,18+,19-,21+,22-,23-/m0/s1
InChIKeyLVOGPECZHVNNHD-NPXPPSBWSA-N
XLogP-0.19
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
CID 51136583
(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one
CID 164620829
(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
CID 137465255
(2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 15755841
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
CID 75984199
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxane-3,4,5-triol
CID 10326675
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 101488418
2-(hydroxymethyl)-6-[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-6,10,15-trien-3-yl]oxyoxane-3,4,5-triol
CID 131752673
[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162891096
(2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162894504
(5Z,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,5,11-trien-4-one
CID 164618902
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 102415725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid (CID 124906198) is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid is C=C[C@@](C)(CC/C=C(\C)C(=O)OC)O[C@H]1O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
The InChIKey is LVOGPECZHVNNHD-NPXPPSBWSA-N. The full InChI is InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)/b13-8+/t14-,17-,18+,19-,21+,22-,23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid has a molecular weight of 504.53 g/mol, XLogP of -0.19, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 124906198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).