(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione

C15H20O3 — CID 135042671

IUPAC(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
SMILESC/C1=C\CCC2=C[C@H](OC2=O)C(C)(C)CCC1=O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,9,13H,4,6-8H2,1-3H3/b10-5+/t13-/m0/s1
InChIKeyMILQXXXQHDAWFQ-KADSFNECSA-N
MW248.32 g/mol
LogP2.95
Rot. Bonds

About (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione

(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione (PubChem CID 135042671) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione.

Molecular Properties

Compound Name(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
PubChem CID135042671
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
SMILESC/C1=C\CCC2=C[C@H](OC2=O)C(C)(C)CCC1=O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,9,13H,4,6-8H2,1-3H3/b10-5+/t13-/m0/s1
InChIKeyMILQXXXQHDAWFQ-KADSFNECSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
(5S,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
CID 162923216
(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
CID 637138
6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
CID 74095096
(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
CID 89460153
(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one
CID 177386404
(4Z,8Z,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 102394817
(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 162958131
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
CID 131886364
8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 73238363
(2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 139584287
(4Z,8Z,12S,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
CID 10041594

Frequently Asked Questions

What is the IUPAC name of (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
The IUPAC name of (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione (CID 135042671) is (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione.
What is the SMILES notation for (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
The canonical SMILES for (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione is C/C1=C\CCC2=C[C@H](OC2=O)C(C)(C)CCC1=O.
What is the InChIKey of (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
The InChIKey is MILQXXXQHDAWFQ-KADSFNECSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,9,13H,4,6-8H2,1-3H3/b10-5+/t13-/m0/s1.
What are the key properties of (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione has a molecular weight of 248.32 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione is sourced from PubChem (CID 135042671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).