[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate

C16H23F3O6S — CID 71697991

IUPAC[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate
SMILESC[C@@H]1C[C@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@]2(CCCO)C2(C1)OCCO2
InChIInChI=1S/C16H23F3O6S/c1-11-9-12-3-4-13(25-26(21,22)16(17,18)19)14(12,5-2-6-20)15(10-11)23-7-8-24-15/h4,11-12,20H,2-3,5-10H2,1H3/t11-,12-,14+/m1/s1
InChIKeyTZVGLOFXXKGJNA-BZPMIXESSA-N
MW400.42 g/mol
LogP2.69
Rot. Bonds5

About [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate

[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate (PubChem CID 71697991) has the molecular formula C16H23F3O6S and a molecular weight of 400.42 g/mol. Its IUPAC name is [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate
PubChem CID71697991
Molecular FormulaC16H23F3O6S
Molecular Weight400.42 g/mol
Exact Mass400.12
IUPAC Name[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate
SMILESC[C@@H]1C[C@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@]2(CCCO)C2(C1)OCCO2
InChIInChI=1S/C16H23F3O6S/c1-11-9-12-3-4-13(25-26(21,22)16(17,18)19)14(12,5-2-6-20)15(10-11)23-7-8-24-15/h4,11-12,20H,2-3,5-10H2,1H3/t11-,12-,14+/m1/s1
InChIKeyTZVGLOFXXKGJNA-BZPMIXESSA-N
XLogP2.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.69
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 [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

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[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
CID 86611523
[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
CID 90450655
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
CID 11845772
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
CID 90397222
(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 58779672

Frequently Asked Questions

What is the IUPAC name of [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate?
The IUPAC name of [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate (CID 71697991) is [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate is C[C@@H]1C[C@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@]2(CCCO)C2(C1)OCCO2.
What is the InChIKey of [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate?
The InChIKey is TZVGLOFXXKGJNA-BZPMIXESSA-N. The full InChI is InChI=1S/C16H23F3O6S/c1-11-9-12-3-4-13(25-26(21,22)16(17,18)19)14(12,5-2-6-20)15(10-11)23-7-8-24-15/h4,11-12,20H,2-3,5-10H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate?
[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate has a molecular weight of 400.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71697991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).