[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate

C21H33F3O8S — CID 175687071

IUPAC[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)C(C)(C)[C@]2(CC1)OCO[C@H]2[C@@H]1[C@@H](CO)CC[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C21H33F3O8S/c1-12-7-8-20(18(2,3)16(12)32-33(28,29)21(22,23)24)17(30-11-31-20)15-13(9-25)5-6-14(27)19(15,4)10-26/h13-15,17,25-27H,5-11H2,1-4H3/t13-,14+,15+,17+,19-,20-/m1/s1
InChIKeyOCEPVYNZBJLIRU-UNQWTFHNSA-N
MW502.55 g/mol
LogP2.44
Rot. Bonds5

About [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate

[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate (PubChem CID 175687071) has the molecular formula C21H33F3O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
PubChem CID175687071
Molecular FormulaC21H33F3O8S
Molecular Weight502.55 g/mol
Exact Mass502.18
IUPAC Name[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)C(C)(C)[C@]2(CC1)OCO[C@H]2[C@@H]1[C@@H](CO)CC[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C21H33F3O8S/c1-12-7-8-20(18(2,3)16(12)32-33(28,29)21(22,23)24)17(30-11-31-20)15-13(9-25)5-6-14(27)19(15,4)10-26/h13-15,17,25-27H,5-11H2,1-4H3/t13-,14+,15+,17+,19-,20-/m1/s1
InChIKeyOCEPVYNZBJLIRU-UNQWTFHNSA-N
XLogP2.44
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate (CID 175687071) is [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)C(C)(C)[C@]2(CC1)OCO[C@H]2[C@@H]1[C@@H](CO)CC[C@H](O)[C@@]1(C)CO.
What is the InChIKey of [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
The InChIKey is OCEPVYNZBJLIRU-UNQWTFHNSA-N. The full InChI is InChI=1S/C21H33F3O8S/c1-12-7-8-20(18(2,3)16(12)32-33(28,29)21(22,23)24)17(30-11-31-20)15-13(9-25)5-6-14(27)19(15,4)10-26/h13-15,17,25-27H,5-11H2,1-4H3/t13-,14+,15+,17+,19-,20-/m1/s1.
What are the key properties of [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate has a molecular weight of 502.55 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175687071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).