[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate

C14H20F3NO6S — CID 10715232

IUPAC[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate
SMILESCC(=O)N[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2C[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H20F3NO6S/c1-8(19)18-11-9(24-25(20,21)14(15,16)17)7-10-12(11)23-13(22-10)5-3-2-4-6-13/h9-12H,2-7H2,1H3,(H,18,19)/t9-,10+,11-,12+/m1/s1
InChIKeyNNXXGUBHYLOLNO-KXNHARMFSA-N
MW387.38 g/mol
LogP1.57
Rot. Bonds3

About [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate

[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate (PubChem CID 10715232) has the molecular formula C14H20F3NO6S and a molecular weight of 387.38 g/mol. Its IUPAC name is [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate
PubChem CID10715232
Molecular FormulaC14H20F3NO6S
Molecular Weight387.38 g/mol
Exact Mass387.10
IUPAC Name[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate
SMILESCC(=O)N[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2C[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H20F3NO6S/c1-8(19)18-11-9(24-25(20,21)14(15,16)17)7-10-12(11)23-13(22-10)5-3-2-4-6-13/h9-12H,2-7H2,1H3,(H,18,19)/t9-,10+,11-,12+/m1/s1
InChIKeyNNXXGUBHYLOLNO-KXNHARMFSA-N
XLogP1.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate 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

N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
CID 10781624
N-[(3aS,4S,5R,6R,6aS)-6-hydroxy-4-triethylsilyloxyspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
CID 11717977
[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl] trifluoromethanesulfonate
CID 176697932
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 102392360
[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate
CID 101403612
cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate
CID 10530584
(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
CID 102213371
CID 139093434
CID 139093434
[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
CID 134867358
methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 171983555
tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxyspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]carbamate
CID 118144710

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate (CID 10715232) is [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate is CC(=O)N[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2C[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate?
The InChIKey is NNXXGUBHYLOLNO-KXNHARMFSA-N. The full InChI is InChI=1S/C14H20F3NO6S/c1-8(19)18-11-9(24-25(20,21)14(15,16)17)7-10-12(11)23-13(22-10)5-3-2-4-6-13/h9-12H,2-7H2,1H3,(H,18,19)/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate?
[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate has a molecular weight of 387.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10715232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).