18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione

C22H25N3O5 — CID 91446061

IUPAC18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
SMILESCC1=CCC(=O)CCCC=Cc2cc(OCCn3ccnn3)cc(O)c2C(=O)OC1
InChIInChI=1S/C22H25N3O5/c1-16-7-8-18(26)6-4-2-3-5-17-13-19(29-12-11-25-10-9-23-24-25)14-20(27)21(17)22(28)30-15-16/h3,5,7,9-10,13-14,27H,2,4,6,8,11-12,15H2,1H3
InChIKeyHMZQENKLXGKFLE-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.32
Rot. Bonds4

About 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione

18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione (PubChem CID 91446061) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
PubChem CID91446061
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
SMILESCC1=CCC(=O)CCCC=Cc2cc(OCCn3ccnn3)cc(O)c2C(=O)OC1
InChIInChI=1S/C22H25N3O5/c1-16-7-8-18(26)6-4-2-3-5-17-13-19(29-12-11-25-10-9-23-24-25)14-20(27)21(17)22(28)30-15-16/h3,5,7,9-10,13-14,27H,2,4,6,8,11-12,15H2,1H3
InChIKeyHMZQENKLXGKFLE-UHFFFAOYSA-N
XLogP3.32
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaen-16-yl)oxy]ethyl]acetamide
CID 91125834
N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide
CID 58750083
(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate
CID 159881050
16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3452146
(4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 163167538
18-hydroxy-4-methyl-16-[(2-methylnaphthalen-1-yl)methoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3799691
[(4R)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
CID 162920719
(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59467250
(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 101168039
(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58750245
(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione
CID 91076087
(4S,8S,12Z)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 20842527

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
The IUPAC name of 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione (CID 91446061) is 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
The canonical SMILES for 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione is CC1=CCC(=O)CCCC=Cc2cc(OCCn3ccnn3)cc(O)c2C(=O)OC1.
What is the InChIKey of 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
The InChIKey is HMZQENKLXGKFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16-7-8-18(26)6-4-2-3-5-17-13-19(29-12-11-25-10-9-23-24-25)14-20(27)21(17)22(28)30-15-16/h3,5,7,9-10,13-14,27H,2,4,6,8,11-12,15H2,1H3.
What are the key properties of 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione has a molecular weight of 411.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 91446061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).