(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C15H17F3O2 — CID 122185355

IUPAC(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C15H17F3O2/c1-9-4-3-5-11(15(16,17)18)6-7-12-10(2)14(19)20-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3/b9-8+,11-5+/t12-,13+/m0/s1
InChIKeyURTUQAOYQCEQQN-XBHGFQMESA-N
MW286.29 g/mol
LogP4.09
Rot. Bonds

About (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 122185355) has the molecular formula C15H17F3O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID122185355
Molecular FormulaC15H17F3O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C15H17F3O2/c1-9-4-3-5-11(15(16,17)18)6-7-12-10(2)14(19)20-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3/b9-8+,11-5+/t12-,13+/m0/s1
InChIKeyURTUQAOYQCEQQN-XBHGFQMESA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 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

Costunolide
CID 5281437
Eupatolide
CID 5281460
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Sedanolide
CID 5018391
Tomentosin
CID 155173
Aristolactone
CID 13821316
Deoxyelephantopin
CID 6325056
Ccris 6754
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
Neocnidilide
CID 3083857
Epitulipinolide
CID 5322173
Cembratetraene-16,2:19,6-diolide
CID 23815258

Frequently Asked Questions

What is the IUPAC name of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 122185355) is (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(F)(F)F)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is URTUQAOYQCEQQN-XBHGFQMESA-N. The full InChI is InChI=1S/C15H17F3O2/c1-9-4-3-5-11(15(16,17)18)6-7-12-10(2)14(19)20-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3/b9-8+,11-5+/t12-,13+/m0/s1.
What are the key properties of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 286.29 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 122185355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).