(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione

C20H30O4 — CID 11067624

IUPAC(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
SMILESCCCCC[C@H]1/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H30O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-17,19,22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKeyBJXHXZDHQUYRMA-ARSRFYASSA-N
MW334.46 g/mol
LogP3.73
Rot. Bonds4

About (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione

(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione (PubChem CID 11067624) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione.

Molecular Properties

Compound Name(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
PubChem CID11067624
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
SMILESCCCCC[C@H]1/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H30O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-17,19,22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKeyBJXHXZDHQUYRMA-ARSRFYASSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The IUPAC name of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione (CID 11067624) is (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione.
What is the SMILES notation for (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The canonical SMILES for (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione is CCCCC[C@H]1/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1.
What is the InChIKey of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The InChIKey is BJXHXZDHQUYRMA-ARSRFYASSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-17,19,22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1.
What are the key properties of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione has a molecular weight of 334.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione is sourced from PubChem (CID 11067624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).