(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione

C15H20O3 — CID 11253673

IUPAC(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione
SMILESCC1=C[C@@]23OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CCC1=O
InChIInChI=1S/C15H20O3/c1-9-8-15-11(10(2)13(17)18-15)4-6-14(15,3)7-5-12(9)16/h8,10-11H,4-7H2,1-3H3/t10-,11-,14-,15+/m0/s1
InChIKeyJRFYPOPUVATPDR-LWWSYDQCSA-N
MW248.32 g/mol
LogP2.64
Rot. Bonds

About (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione

(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione (PubChem CID 11253673) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione.

Molecular Properties

Compound Name(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione
PubChem CID11253673
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione
SMILESCC1=C[C@@]23OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CCC1=O
InChIInChI=1S/C15H20O3/c1-9-8-15-11(10(2)13(17)18-15)4-6-14(15,3)7-5-12(9)16/h8,10-11H,4-7H2,1-3H3/t10-,11-,14-,15+/m0/s1
InChIKeyJRFYPOPUVATPDR-LWWSYDQCSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-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

(5S,8S,11S)-4,8,11-trimethyl-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
CID 155569037
Curcumanolide A
CID 14191393
Curcumanolides A
CID 10014272
Curcumanolides B
CID 14191394
Glabellin
CID 618813
(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one
CID 73347657
(1R,5S,8S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[6.5.0.01,5]tridec-12-en-3-one
CID 16082053
(3aS,6aR,9S,9aR,9bR)-6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
CID 21587530
(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
CID 163105526
(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one
CID 11139007
methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
CID 11322671
(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 45098758

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione?
The IUPAC name of (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione (CID 11253673) is (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione.
What is the SMILES notation for (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione?
The canonical SMILES for (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione is CC1=C[C@@]23OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CCC1=O.
What is the InChIKey of (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione?
The InChIKey is JRFYPOPUVATPDR-LWWSYDQCSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-8-15-11(10(2)13(17)18-15)4-6-14(15,3)7-5-12(9)16/h8,10-11H,4-7H2,1-3H3/t10-,11-,14-,15+/m0/s1.
What are the key properties of (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione?
(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione has a molecular weight of 248.32 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione is sourced from PubChem (CID 11253673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).