Monascin

C21H26O5 — CID 12118082

IUPAC(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C
InChIInChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
InChIKeyXXKNHBAFFJINCK-RVEJDSBJSA-N
MW358.40 g/mol
LogP3.20
Rot. Bonds6

About Monascin

Monascin (PubChem CID 12118082) has the molecular formula C21H26O5 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound NameMonascin
PubChem CID12118082
Molecular FormulaC21H26O5
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C
InChIInChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
InChIKeyXXKNHBAFFJINCK-RVEJDSBJSA-N
XLogP3.20
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity727

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze Monascin with MolForge

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

Launch Full Analysis

Related Compounds

(6aR,9R,9aR)-9-acetyl-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione
CID 6451074
Monascorubrin
CID 12118084
Longirostrerone C
CID 56833384
Rubropunctatin
CID 6452445
Spirohexenolide A
CID 44557441
Ankaflavin
CID 49834044
methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate
CID 51136309
(3S,3aR,9aR)-9a-Methyl-3-octanoyl-6-((E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione
CID 15294091
Chaetoviridin G
CID 44250068
(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
CID 162888840
Colletoin A
CID 164625613
(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
CID 168295244

Frequently Asked Questions

What is the IUPAC name of Monascin?
The IUPAC name of Monascin (CID 12118082) is (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for Monascin?
The canonical SMILES for Monascin is CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C.
What is the InChIKey of Monascin?
The InChIKey is XXKNHBAFFJINCK-RVEJDSBJSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1.
What are the key properties of Monascin?
Monascin has a molecular weight of 358.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Monascin is sourced from PubChem (CID 12118082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).