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

C21H30O7 — CID 11603581

IUPAC5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C/C(=O)O1
InChIInChI=1S/C21H30O7/c1-14-6-3-2-4-7-15-12-16(22)13-17(15)18(10-11-21(26)27-14)28-20(25)9-5-8-19(23)24/h4,7,10-11,14-18,22H,2-3,5-6,8-9,12-13H2,1H3,(H,23,24)/b7-4+,11-10+/t14-,15+,16-,17+,18+/m0/s1
InChIKeyMOGVXKCDKQZYPO-KPAKZFSHSA-N
MW394.46 g/mol
LogP2.77
Rot. Bonds5

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

5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid (PubChem CID 11603581) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid
PubChem CID11603581
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C/C(=O)O1
InChIInChI=1S/C21H30O7/c1-14-6-3-2-4-7-15-12-16(22)13-17(15)18(10-11-21(26)27-14)28-20(25)9-5-8-19(23)24/h4,7,10-11,14-18,22H,2-3,5-6,8-9,12-13H2,1H3,(H,23,24)/b7-4+,11-10+/t14-,15+,16-,17+,18+/m0/s1
InChIKeyMOGVXKCDKQZYPO-KPAKZFSHSA-N
XLogP2.77
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid (CID 11603581) is 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C/C(=O)O1.
What is the InChIKey of 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid?
The InChIKey is MOGVXKCDKQZYPO-KPAKZFSHSA-N. The full InChI is InChI=1S/C21H30O7/c1-14-6-3-2-4-7-15-12-16(22)13-17(15)18(10-11-21(26)27-14)28-20(25)9-5-8-19(23)24/h4,7,10-11,14-18,22H,2-3,5-6,8-9,12-13H2,1H3,(H,23,24)/b7-4+,11-10+/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid?
5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid has a molecular weight of 394.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 11603581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).