8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

C21H20O6 — CID 132601722

IUPAC8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESC/C(=C\CC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIInChI=1S/C21H20O6/c1-11(9-22)5-6-20-19(25)12-7-13(10-26-20)21(20)14(8-12)18(24)17-15(23)3-2-4-16(17)27-21/h2-5,8,12-13,22-23H,6-7,9-10H2,1H3/b11-5+
InChIKeyNOBZERYHWVJZAV-VZUCSPMQSA-N
MW368.39 g/mol
LogP1.95
Rot. Bonds3

About 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (PubChem CID 132601722) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

Molecular Properties

Compound Name8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
PubChem CID132601722
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESC/C(=C\CC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIInChI=1S/C21H20O6/c1-11(9-22)5-6-20-19(25)12-7-13(10-26-20)21(20)14(8-12)18(24)17-15(23)3-2-4-16(17)27-21/h2-5,8,12-13,22-23H,6-7,9-10H2,1H3/b11-5+
InChIKeyNOBZERYHWVJZAV-VZUCSPMQSA-N
XLogP1.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione 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 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The IUPAC name of 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (CID 132601722) is 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.
What is the SMILES notation for 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The canonical SMILES for 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is C/C(=C\CC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CO.
What is the InChIKey of 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The InChIKey is NOBZERYHWVJZAV-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H20O6/c1-11(9-22)5-6-20-19(25)12-7-13(10-26-20)21(20)14(8-12)18(24)17-15(23)3-2-4-16(17)27-21/h2-5,8,12-13,22-23H,6-7,9-10H2,1H3/b11-5+.
What are the key properties of 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione has a molecular weight of 368.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is sourced from PubChem (CID 132601722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).