(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione

C20H28O3 — CID 71740823

IUPAC(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione
SMILESCC1=C2CC(C)(C)CCC(=O)C(C)CC3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C20H28O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h8,12-13H,6-7,9-11H2,1-5H3/t12-,13?,20+/m0/s1
InChIKeyWGNGWENMRVTIPY-JINAVZGSSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds

About (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione

(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione (PubChem CID 71740823) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione.

Molecular Properties

Compound Name(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione
PubChem CID71740823
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione
SMILESCC1=C2CC(C)(C)CCC(=O)C(C)CC3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C20H28O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h8,12-13H,6-7,9-11H2,1-5H3/t12-,13?,20+/m0/s1
InChIKeyWGNGWENMRVTIPY-JINAVZGSSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione?
The IUPAC name of (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione (CID 71740823) is (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione.
What is the SMILES notation for (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione?
The canonical SMILES for (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione is CC1=C2CC(C)(C)CCC(=O)C(C)CC3=C[C@H](C)C[C@]3(O2)C1=O.
What is the InChIKey of (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione?
The InChIKey is WGNGWENMRVTIPY-JINAVZGSSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h8,12-13H,6-7,9-11H2,1-5H3/t12-,13?,20+/m0/s1.
What are the key properties of (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione?
(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione has a molecular weight of 316.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione is sourced from PubChem (CID 71740823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).