(1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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]

C27H37F5O3 — CID 130350018

IUPAC(1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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@]34OC3(CC[C@]3(C)C4=CCC4(C)[C@H]3CC[C@@]4(C)C(F)(F)C(F)(F)F)C2)OC1
InChIInChI=1S/C27H37F5O3/c1-19(2)15-33-24(34-16-19)12-13-25-18-6-8-21(4)17(20(18,3)10-11-23(25,14-24)35-25)7-9-22(21,5)26(28,29)27(30,31)32/h6,17H,7-16H2,1-5H3/t17-,20-,21?,22+,23?,25+/m0/s1
InChIKeyWPVGENVKKNYCPK-CKMDKZSYSA-N
MW504.58 g/mol
LogP7.20
Rot. Bonds1

About (1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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 130350018) has the molecular formula C27H37F5O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is (1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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 CID130350018
Molecular FormulaC27H37F5O3
Molecular Weight504.58 g/mol
Exact Mass504.27
IUPAC Name(1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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@]34OC3(CC[C@]3(C)C4=CCC4(C)[C@H]3CC[C@@]4(C)C(F)(F)C(F)(F)F)C2)OC1
InChIInChI=1S/C27H37F5O3/c1-19(2)15-33-24(34-16-19)12-13-25-18-6-8-21(4)17(20(18,3)10-11-23(25,14-24)35-25)7-9-22(21,5)26(28,29)27(30,31)32/h6,17H,7-16H2,1-5H3/t17-,20-,21?,22+,23?,25+/m0/s1
InChIKeyWPVGENVKKNYCPK-CKMDKZSYSA-N
XLogP7.20
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 57.20
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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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 130350018) is (1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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@]34OC3(CC[C@]3(C)C4=CCC4(C)[C@H]3CC[C@@]4(C)C(F)(F)C(F)(F)F)C2)OC1.
What is the InChIKey of (1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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 WPVGENVKKNYCPK-CKMDKZSYSA-N. The full InChI is InChI=1S/C27H37F5O3/c1-19(2)15-33-24(34-16-19)12-13-25-18-6-8-21(4)17(20(18,3)10-11-23(25,14-24)35-25)7-9-22(21,5)26(28,29)27(30,31)32/h6,17H,7-16H2,1-5H3/t17-,20-,21?,22+,23?,25+/m0/s1.
What are the key properties of (1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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 504.58 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,6'R,9'S,10'S)-5,5,5',6',10'-pentamethyl-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 130350018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).