4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid

C20H28O7 — CID 10643490

IUPAC4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C20H28O7/c1-13-5-3-2-4-6-14-11-15(27-20(25)10-8-18(22)23)12-16(14)17(21)7-9-19(24)26-13/h4,6-7,9,13-17,21H,2-3,5,8,10-12H2,1H3,(H,22,23)/b6-4+,9-7+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyIXNGCUAZCXPKBG-JINLWZCSSA-N
MW380.44 g/mol
LogP2.38
Rot. Bonds4

About 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid

4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid (PubChem CID 10643490) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid
PubChem CID10643490
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C20H28O7/c1-13-5-3-2-4-6-14-11-15(27-20(25)10-8-18(22)23)12-16(14)17(21)7-9-19(24)26-13/h4,6-7,9,13-17,21H,2-3,5,8,10-12H2,1H3,(H,22,23)/b6-4+,9-7+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyIXNGCUAZCXPKBG-JINLWZCSSA-N
XLogP2.38
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid (CID 10643490) is 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid is C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid?
The InChIKey is IXNGCUAZCXPKBG-JINLWZCSSA-N. The full InChI is InChI=1S/C20H28O7/c1-13-5-3-2-4-6-14-11-15(27-20(25)10-8-18(22)23)12-16(14)17(21)7-9-19(24)26-13/h4,6-7,9,13-17,21H,2-3,5,8,10-12H2,1H3,(H,22,23)/b6-4+,9-7+/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid?
4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 10643490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).