(1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C17H26O4 — CID 71761859

IUPAC(1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESCC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C17H26O4/c1-2-14-7-5-3-4-6-12-10-13(18)11-15(12)16(19)8-9-17(20)21-14/h4,6,8-9,12-16,18-19H,2-3,5,7,10-11H2,1H3/b6-4+,9-8+/t12-,13+,14+,15-,16-/m1/s1
InChIKeyUAXNYZPENRXDKY-MAPQJVESSA-N
MW294.39 g/mol
LogP2.35
Rot. Bonds1

About (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71761859) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71761859
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESCC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C17H26O4/c1-2-14-7-5-3-4-6-12-10-13(18)11-15(12)16(19)8-9-17(20)21-14/h4,6,8-9,12-16,18-19H,2-3,5,7,10-11H2,1H3/b6-4+,9-8+/t12-,13+,14+,15-,16-/m1/s1
InChIKeyUAXNYZPENRXDKY-MAPQJVESSA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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

Launch Full Analysis

Related Compounds

Brefeldin A
CID 5287620
1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one
CID 5351204
(1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
CID 5352004
(1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl 6-oxabicyclo[11.3.0]hexadecane-3,11-diene-5,15-dione
CID 100625136
1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one
CID 5362868
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
CID 10245570
(2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-Methyl-8-Oxabicyclo(11.3.0)Hexadeca-2,10-Dien-9-One
CID 6436187
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
Brefeldin A from Penicillium brefeldianum
CID 11957469
(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 45029415
1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent(f)oxacyclotridecin-4-one
CID 5353446
[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
CID 10248212

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71761859) is (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is CC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is UAXNYZPENRXDKY-MAPQJVESSA-N. The full InChI is InChI=1S/C17H26O4/c1-2-14-7-5-3-4-6-12-10-13(18)11-15(12)16(19)8-9-17(20)21-14/h4,6,8-9,12-16,18-19H,2-3,5,7,10-11H2,1H3/b6-4+,9-8+/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 294.39 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7S,11E,13S,15S)-7-ethyl-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71761859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).