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

C20H31NO5 — CID 16678014

IUPAC[(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate
SMILESC[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CN(C)C)C[C@H]2[C@@H](O)/C=C\C(=O)O1
InChIInChI=1S/C20H31NO5/c1-14-7-5-4-6-8-15-11-16(26-20(24)13-21(2)3)12-17(15)18(22)9-10-19(23)25-14/h6,8-10,14-18,22H,4-5,7,11-13H2,1-3H3/b8-6-,10-9-/t14-,15+,16-,17+,18-/m0/s1
InChIKeyZZWKZQDOSJAGGF-SHGKLARKSA-N
MW365.47 g/mol
LogP2.07
Rot. Bonds3

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

[(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate (PubChem CID 16678014) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate
PubChem CID16678014
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate
SMILESC[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CN(C)C)C[C@H]2[C@@H](O)/C=C\C(=O)O1
InChIInChI=1S/C20H31NO5/c1-14-7-5-4-6-8-15-11-16(26-20(24)13-21(2)3)12-17(15)18(22)9-10-19(23)25-14/h6,8-10,14-18,22H,4-5,7,11-13H2,1-3H3/b8-6-,10-9-/t14-,15+,16-,17+,18-/m0/s1
InChIKeyZZWKZQDOSJAGGF-SHGKLARKSA-N
XLogP2.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate (CID 16678014) is [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate is C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CN(C)C)C[C@H]2[C@@H](O)/C=C\C(=O)O1.
What is the InChIKey of [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate?
The InChIKey is ZZWKZQDOSJAGGF-SHGKLARKSA-N. The full InChI is InChI=1S/C20H31NO5/c1-14-7-5-4-6-8-15-11-16(26-20(24)13-21(2)3)12-17(15)18(22)9-10-19(23)25-14/h6,8-10,14-18,22H,4-5,7,11-13H2,1-3H3/b8-6-,10-9-/t14-,15+,16-,17+,18-/m0/s1.
What are the key properties of [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate?
[(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate has a molecular weight of 365.47 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 16678014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).