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

C23H36O12 — CID 75528926

IUPAC3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
SMILESC=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O
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+
InChIKeyLVOGPECZHVNNHD-MDWZMJQESA-N
MW504.53 g/mol
LogP-0.19
Rot. Bonds13

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

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid (PubChem CID 75528926) has the molecular formula C23H36O12 and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
PubChem CID75528926
Molecular FormulaC23H36O12
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
SMILESC=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O
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+
InChIKeyLVOGPECZHVNNHD-MDWZMJQESA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid (CID 75528926) is 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(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 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid is C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
The InChIKey is LVOGPECZHVNNHD-MDWZMJQESA-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+.
What are the key properties of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid?
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(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 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 75528926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).