3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one

C22H26O4 — CID 74051854

IUPAC3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one
SMILESCCC1=CC=CC(O)CC=CCC#CCCCCc2cc(=O)cc(o2)O1
InChIInChI=1S/C22H26O4/c1-2-20-15-11-13-18(23)12-9-7-5-3-4-6-8-10-14-21-16-19(24)17-22(25-20)26-21/h7,9,11,13,15-18,23H,2,5-6,8,10,12,14H2,1H3
InChIKeyXZVSUPMXFGXKHL-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.30
Rot. Bonds1

About 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one

3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one (PubChem CID 74051854) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one.

Molecular Properties

Compound Name3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one
PubChem CID74051854
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one
SMILESCCC1=CC=CC(O)CC=CCC#CCCCCc2cc(=O)cc(o2)O1
InChIInChI=1S/C22H26O4/c1-2-20-15-11-13-18(23)12-9-7-5-3-4-6-8-10-14-21-16-19(24)17-22(25-20)26-21/h7,9,11,13,15-18,23H,2,5-6,8,10,12,14H2,1H3
InChIKeyXZVSUPMXFGXKHL-UHFFFAOYSA-N
XLogP4.30
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one?
The IUPAC name of 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one (CID 74051854) is 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one.
What is the SMILES notation for 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one?
The canonical SMILES for 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one is CCC1=CC=CC(O)CC=CCC#CCCCCc2cc(=O)cc(o2)O1.
What is the InChIKey of 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one?
The InChIKey is XZVSUPMXFGXKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-20-15-11-13-18(23)12-9-7-5-3-4-6-8-10-14-21-16-19(24)17-22(25-20)26-21/h7,9,11,13,15-18,23H,2,5-6,8,10,12,14H2,1H3.
What are the key properties of 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one?
3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one has a molecular weight of 354.45 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-hydroxy-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,5,9,18-pentaen-12-yn-20-one is sourced from PubChem (CID 74051854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).