(1'R,5'S,6'R,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]

C25H33F5O3 — CID 89473054

IUPAC(1'R,5'S,6'R,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]
SMILESCC1(C)COC2(CC[C@]34O[C@]3(CCC3C4=CC[C@@]4(C)C3CC[C@H]4C(F)(F)C(F)(F)F)C2)OC1
InChIInChI=1S/C25H33F5O3/c1-19(2)13-31-22(32-14-19)10-11-23-17-7-8-20(3)16(15(17)6-9-21(23,12-22)33-23)4-5-18(20)24(26,27)25(28,29)30/h7,15-16,18H,4-6,8-14H2,1-3H3/t15?,16?,18-,20+,21-,23-/m1/s1
InChIKeyAKLXTMWUPFQXJS-BVYPOSLGSA-N
MW476.53 g/mol
LogP6.42
Rot. Bonds1

About (1'R,5'S,6'R,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]

(1'R,5'S,6'R,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] (PubChem CID 89473054) has the molecular formula C25H33F5O3 and a molecular weight of 476.53 g/mol. Its IUPAC name is (1'R,5'S,6'R,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].

Molecular Properties

Compound Name(1'R,5'S,6'R,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]
PubChem CID89473054
Molecular FormulaC25H33F5O3
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Name(1'R,5'S,6'R,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]
SMILESCC1(C)COC2(CC[C@]34O[C@]3(CCC3C4=CC[C@@]4(C)C3CC[C@H]4C(F)(F)C(F)(F)F)C2)OC1
InChIInChI=1S/C25H33F5O3/c1-19(2)13-31-22(32-14-19)10-11-23-17-7-8-20(3)16(15(17)6-9-21(23,12-22)33-23)4-5-18(20)24(26,27)25(28,29)30/h7,15-16,18H,4-6,8-14H2,1-3H3/t15?,16?,18-,20+,21-,23-/m1/s1
InChIKeyAKLXTMWUPFQXJS-BVYPOSLGSA-N
XLogP6.42
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'R,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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'R,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]?
The IUPAC name of (1'R,5'S,6'R,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] (CID 89473054) is (1'R,5'S,6'R,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].
What is the SMILES notation for (1'R,5'S,6'R,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]?
The canonical SMILES for (1'R,5'S,6'R,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] is CC1(C)COC2(CC[C@]34O[C@]3(CCC3C4=CC[C@@]4(C)C3CC[C@H]4C(F)(F)C(F)(F)F)C2)OC1.
What is the InChIKey of (1'R,5'S,6'R,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]?
The InChIKey is AKLXTMWUPFQXJS-BVYPOSLGSA-N. The full InChI is InChI=1S/C25H33F5O3/c1-19(2)13-31-22(32-14-19)10-11-23-17-7-8-20(3)16(15(17)6-9-21(23,12-22)33-23)4-5-18(20)24(26,27)25(28,29)30/h7,15-16,18H,4-6,8-14H2,1-3H3/t15?,16?,18-,20+,21-,23-/m1/s1.
What are the key properties of (1'R,5'S,6'R,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]?
(1'R,5'S,6'R,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] has a molecular weight of 476.53 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'R,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] is sourced from PubChem (CID 89473054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).