16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one

C18H21NO5 — CID 90830516

IUPAC16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one
SMILESCC1CC=CCCCC=C(N=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21NO5/c1-12-7-5-3-2-4-6-8-14(19-23)9-13-10-15(20)11-16(21)17(13)18(22)24-12/h3,5,8,10-12,20-21H,2,4,6-7,9H2,1H3
InChIKeyXQPBYWWUQJRJMC-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.97
Rot. Bonds1

About 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one

16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one (PubChem CID 90830516) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one.

Molecular Properties

Compound Name16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one
PubChem CID90830516
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one
SMILESCC1CC=CCCCC=C(N=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21NO5/c1-12-7-5-3-2-4-6-8-14(19-23)9-13-10-15(20)11-16(21)17(13)18(22)24-12/h3,5,8,10-12,20-21H,2,4,6-7,9H2,1H3
InChIKeyXQPBYWWUQJRJMC-UHFFFAOYSA-N
XLogP3.97
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one?
The IUPAC name of 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one (CID 90830516) is 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one.
What is the SMILES notation for 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one?
The canonical SMILES for 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one is CC1CC=CCCCC=C(N=O)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one?
The InChIKey is XQPBYWWUQJRJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-7-5-3-2-4-6-8-14(19-23)9-13-10-15(20)11-16(21)17(13)18(22)24-12/h3,5,8,10-12,20-21H,2,4,6-7,9H2,1H3.
What are the key properties of 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one?
16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one has a molecular weight of 331.37 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one is sourced from PubChem (CID 90830516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).