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

C22H32O7 — CID 11668660

IUPAC5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1
InChIInChI=1S/C22H32O7/c1-15-7-4-3-5-8-16-13-17(29-21(25)10-6-9-20(24)27-2)14-18(16)19(23)11-12-22(26)28-15/h5,8,11-12,15-19,23H,3-4,6-7,9-10,13-14H2,1-2H3/b8-5+,12-11+/t15-,16+,17-,18+,19+/m0/s1
InChIKeyDQTOEHRRZHWKST-PRZXDKJUSA-N
MW408.49 g/mol
LogP2.86
Rot. Bonds5

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

5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate (PubChem CID 11668660) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate
PubChem CID11668660
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1
InChIInChI=1S/C22H32O7/c1-15-7-4-3-5-8-16-13-17(29-21(25)10-6-9-20(24)27-2)14-18(16)19(23)11-12-22(26)28-15/h5,8,11-12,15-19,23H,3-4,6-7,9-10,13-14H2,1-2H3/b8-5+,12-11+/t15-,16+,17-,18+,19+/m0/s1
InChIKeyDQTOEHRRZHWKST-PRZXDKJUSA-N
XLogP2.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate?
The IUPAC name of 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate (CID 11668660) is 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate is COC(=O)CCCC(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1.
What is the InChIKey of 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate?
The InChIKey is DQTOEHRRZHWKST-PRZXDKJUSA-N. The full InChI is InChI=1S/C22H32O7/c1-15-7-4-3-5-8-16-13-17(29-21(25)10-6-9-20(24)27-2)14-18(16)19(23)11-12-22(26)28-15/h5,8,11-12,15-19,23H,3-4,6-7,9-10,13-14H2,1-2H3/b8-5+,12-11+/t15-,16+,17-,18+,19+/m0/s1.
What are the key properties of 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate?
5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate has a molecular weight of 408.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 1-O-methyl pentanedioate is sourced from PubChem (CID 11668660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).