3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione

C18H20O6 — CID 74396923

IUPAC3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione
SMILESCC1CCCC=CC2(O)CC(=O)c3c(cc(O)cc3O2)CC(=O)O1
InChIInChI=1S/C18H20O6/c1-11-5-3-2-4-6-18(22)10-14(20)17-12(8-16(21)23-11)7-13(19)9-15(17)24-18/h4,6-7,9,11,19,22H,2-3,5,8,10H2,1H3
InChIKeyNXIOMVOFGLOKLL-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.26
Rot. Bonds

About 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione

3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione (PubChem CID 74396923) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione.

Molecular Properties

Compound Name3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione
PubChem CID74396923
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione
SMILESCC1CCCC=CC2(O)CC(=O)c3c(cc(O)cc3O2)CC(=O)O1
InChIInChI=1S/C18H20O6/c1-11-5-3-2-4-6-18(22)10-14(20)17-12(8-16(21)23-11)7-13(19)9-15(17)24-18/h4,6-7,9,11,19,22H,2-3,5,8,10H2,1H3
InChIKeyNXIOMVOFGLOKLL-UHFFFAOYSA-N
XLogP2.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione?
The IUPAC name of 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione (CID 74396923) is 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione.
What is the SMILES notation for 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione?
The canonical SMILES for 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione is CC1CCCC=CC2(O)CC(=O)c3c(cc(O)cc3O2)CC(=O)O1.
What is the InChIKey of 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione?
The InChIKey is NXIOMVOFGLOKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-11-5-3-2-4-6-18(22)10-14(20)17-12(8-16(21)23-11)7-13(19)9-15(17)24-18/h4,6-7,9,11,19,22H,2-3,5,8,10H2,1H3.
What are the key properties of 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione?
3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione has a molecular weight of 332.35 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione is sourced from PubChem (CID 74396923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).