(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione

C21H28O3 — CID 71740946

IUPAC(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione
SMILESCC1=C2CC(C)(C)[C@@H](C)CC(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C21H28O3/c1-12-7-16-8-13(2)17(22)9-14(3)20(5,6)11-18-15(4)19(23)21(16,10-12)24-18/h7-8,12,14H,9-11H2,1-6H3/b13-8-/t12-,14-,21+/m0/s1
InChIKeyYSJDOKRVCCIBIM-IZVNHAAGSA-N
MW328.45 g/mol
LogP4.54
Rot. Bonds

About (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione

(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione (PubChem CID 71740946) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione.

Molecular Properties

Compound Name(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione
PubChem CID71740946
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione
SMILESCC1=C2CC(C)(C)[C@@H](C)CC(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C21H28O3/c1-12-7-16-8-13(2)17(22)9-14(3)20(5,6)11-18-15(4)19(23)21(16,10-12)24-18/h7-8,12,14H,9-11H2,1-6H3/b13-8-/t12-,14-,21+/m0/s1
InChIKeyYSJDOKRVCCIBIM-IZVNHAAGSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione?
The IUPAC name of (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione (CID 71740946) is (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione.
What is the SMILES notation for (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione?
The canonical SMILES for (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione is CC1=C2CC(C)(C)[C@@H](C)CC(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O.
What is the InChIKey of (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione?
The InChIKey is YSJDOKRVCCIBIM-IZVNHAAGSA-N. The full InChI is InChI=1S/C21H28O3/c1-12-7-16-8-13(2)17(22)9-14(3)20(5,6)11-18-15(4)19(23)21(16,10-12)24-18/h7-8,12,14H,9-11H2,1-6H3/b13-8-/t12-,14-,21+/m0/s1.
What are the key properties of (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione?
(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione has a molecular weight of 328.45 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione is sourced from PubChem (CID 71740946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).