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

C21H25NO6 — CID 91125834

IUPACN-[2-[(18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaen-16-yl)oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cc(O)c2c(c1)C=CCCCC(=O)CC=CCOC2=O
InChIInChI=1S/C21H25NO6/c1-15(23)22-10-12-27-18-13-16-7-3-2-4-8-17(24)9-5-6-11-28-21(26)20(16)19(25)14-18/h3,5-7,13-14,25H,2,4,8-12H2,1H3,(H,22,23)
InChIKeyIWNCJYXYIGZUDJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 91125834) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[(18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaen-16-yl)oxy]ethyl]acetamide
PubChem CID91125834
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC NameN-[2-[(18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaen-16-yl)oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cc(O)c2c(c1)C=CCCCC(=O)CC=CCOC2=O
InChIInChI=1S/C21H25NO6/c1-15(23)22-10-12-27-18-13-16-7-3-2-4-8-17(24)9-5-6-11-28-21(26)20(16)19(25)14-18/h3,5-7,13-14,25H,2,4,8-12H2,1H3,(H,22,23)
InChIKeyIWNCJYXYIGZUDJ-UHFFFAOYSA-N
XLogP2.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCOc1cc(O)c2c(c1)C=CCCCC(=O)CC=CCOC2=O.
What is the InChIKey of 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?
The InChIKey is IWNCJYXYIGZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-15(23)22-10-12-27-18-13-16-7-3-2-4-8-17(24)9-5-6-11-28-21(26)20(16)19(25)14-18/h3,5-7,13-14,25H,2,4,8-12H2,1H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 387.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91125834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).