(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione

C16H22O4 — CID 100625136

IUPAC(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione
SMILESC[C@@H]1CCC/C=C/[C@H]2CC(=O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C16H22O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-12,14-15,18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,14+,15+/m1/s1
InChIKeyIKUWMGOXYQGWPC-ZBDJHBETSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds

About (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione

(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione (PubChem CID 100625136) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione.

Molecular Properties

Compound Name(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione
PubChem CID100625136
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione
SMILESC[C@@H]1CCC/C=C/[C@H]2CC(=O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C16H22O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-12,14-15,18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,14+,15+/m1/s1
InChIKeyIKUWMGOXYQGWPC-ZBDJHBETSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione?
The IUPAC name of (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione (CID 100625136) is (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione.
What is the SMILES notation for (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione?
The canonical SMILES for (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione is C[C@@H]1CCC/C=C/[C@H]2CC(=O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1.
What is the InChIKey of (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione?
The InChIKey is IKUWMGOXYQGWPC-ZBDJHBETSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-12,14-15,18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,14+,15+/m1/s1.
What are the key properties of (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione?
(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione has a molecular weight of 278.35 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione is sourced from PubChem (CID 100625136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).