(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

C25H33F5O4 — CID 59780402

IUPAC(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@@]4(C)[C@H]3CC[C@@]4(O)C(F)(F)C(F)(F)F)C2)OC1
InChIInChI=1S/C25H33F5O4/c1-18(2)13-32-21(33-14-18)10-11-22-17-5-7-19(3)16(15(17)4-8-20(22,12-21)34-22)6-9-23(19,31)24(26,27)25(28,29)30/h5,15-16,31H,4,6-14H2,1-3H3/t15-,16-,19-,20+,22+,23-/m0/s1
InChIKeyGWHXRIGQWKHVJL-WEKVZFDUSA-N
MW492.53 g/mol
LogP5.53
Rot. Bonds1

About (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (PubChem CID 59780402) has the molecular formula C25H33F5O4 and a molecular weight of 492.53 g/mol. Its IUPAC name is (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.

Molecular Properties

Compound Name(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
PubChem CID59780402
Molecular FormulaC25H33F5O4
Molecular Weight492.53 g/mol
Exact Mass492.23
IUPAC Name(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@@]4(C)[C@H]3CC[C@@]4(O)C(F)(F)C(F)(F)F)C2)OC1
InChIInChI=1S/C25H33F5O4/c1-18(2)13-32-21(33-14-18)10-11-22-17-5-7-19(3)16(15(17)4-8-20(22,12-21)34-22)6-9-23(19,31)24(26,27)25(28,29)30/h5,15-16,31H,4,6-14H2,1-3H3/t15-,16-,19-,20+,22+,23-/m0/s1
InChIKeyGWHXRIGQWKHVJL-WEKVZFDUSA-N
XLogP5.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The IUPAC name of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (CID 59780402) is (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.
What is the SMILES notation for (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The canonical SMILES for (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is CC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@@]4(C)[C@H]3CC[C@@]4(O)C(F)(F)C(F)(F)F)C2)OC1.
What is the InChIKey of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The InChIKey is GWHXRIGQWKHVJL-WEKVZFDUSA-N. The full InChI is InChI=1S/C25H33F5O4/c1-18(2)13-32-21(33-14-18)10-11-22-17-5-7-19(3)16(15(17)4-8-20(22,12-21)34-22)6-9-23(19,31)24(26,27)25(28,29)30/h5,15-16,31H,4,6-14H2,1-3H3/t15-,16-,19-,20+,22+,23-/m0/s1.
What are the key properties of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol has a molecular weight of 492.53 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is sourced from PubChem (CID 59780402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).