(1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one

C16H13F3O3 — CID 145453131

IUPAC(1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESC=C1C[C@@]2(C(C)=O)C(=O)Oc3ccccc3[C@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3O3/c1-8-7-15(9(2)20)13(12(8)16(17,18)19)10-5-3-4-6-11(10)22-14(15)21/h3-6,12-13H,1,7H2,2H3/t12-,13-,15-/m0/s1
InChIKeyXOFXSPIUKDDQDM-YDHLFZDLSA-N
MW310.27 g/mol
LogP3.40
Rot. Bonds1

About (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one

(1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 145453131) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name(1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID145453131
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name(1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESC=C1C[C@@]2(C(C)=O)C(=O)Oc3ccccc3[C@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3O3/c1-8-7-15(9(2)20)13(12(8)16(17,18)19)10-5-3-4-6-11(10)22-14(15)21/h3-6,12-13H,1,7H2,2H3/t12-,13-,15-/m0/s1
InChIKeyXOFXSPIUKDDQDM-YDHLFZDLSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 95550
Herbertenolide
CID 15276377
3a,8,9b-trimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 72780278
(3Z)-4-(difluoromethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one
CID 89600890
2H-1-Benzopyran-2-one, 3,4-dihydro-4,4-dimethyl-
CID 595333
(4S)-4-methyl-3,4-dihydrochromen-2-one
CID 11378664
3-Acetyl-3,4-dihydrocoumarin
CID 15418519
3,4-Dihydrocoumarin, 6-fluoro-4,4-dimethyl-
CID 601767
3-Ethylchroman-2-one
CID 227627
3-methyl-3-(trifluoromethyl)-4H-chromen-2-one
CID 42644039
3-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-2-one
CID 42644042
(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one
CID 102096902

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one (CID 145453131) is (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one is C=C1C[C@@]2(C(C)=O)C(=O)Oc3ccccc3[C@H]2[C@H]1C(F)(F)F.
What is the InChIKey of (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is XOFXSPIUKDDQDM-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-8-7-15(9(2)20)13(12(8)16(17,18)19)10-5-3-4-6-11(10)22-14(15)21/h3-6,12-13H,1,7H2,2H3/t12-,13-,15-/m0/s1.
What are the key properties of (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
(1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 310.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9bR)-3a-acetyl-2-methylidene-1-(trifluoromethyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 145453131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).