(1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione

C15H22O4 — CID 25178792

IUPAC(1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(19-15)7-11(8)16/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13+,15+/m0/s1
InChIKeyWGXCGTITYIOZAU-FBURBDLBSA-N
MW266.34 g/mol
LogP2.10
Rot. Bonds

About (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione

(1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione (PubChem CID 25178792) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione.

Molecular Properties

Compound Name(1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione
PubChem CID25178792
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(19-15)7-11(8)16/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13+,15+/m0/s1
InChIKeyWGXCGTITYIOZAU-FBURBDLBSA-N
XLogP2.10
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione?
The IUPAC name of (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione (CID 25178792) is (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione.
What is the SMILES notation for (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione?
The canonical SMILES for (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione is C[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H]3O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione?
The InChIKey is WGXCGTITYIOZAU-FBURBDLBSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(19-15)7-11(8)16/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13+,15+/m0/s1.
What are the key properties of (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione?
(1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione has a molecular weight of 266.34 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,9S,11R,14S)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione is sourced from PubChem (CID 25178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).