1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one

C19H18F8O5 — CID 134879769

IUPAC1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one
SMILESCC1(C)O[C@H]2O[C@H](C(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H18F8O5/c1-16(2)31-13-12(29-8-9-6-4-3-5-7-9)11(30-15(13)32-16)10(28)14(20)17(21,22)18(23,24)19(25,26)27/h3-7,11-15H,8H2,1-2H3/t11-,12+,13-,14?,15-/m1/s1
InChIKeyZZSKKASVPMSRSF-VVYWCFLBSA-N
MW478.33 g/mol
LogP4.19
Rot. Bonds7

About 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one (PubChem CID 134879769) has the molecular formula C19H18F8O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one
PubChem CID134879769
Molecular FormulaC19H18F8O5
Molecular Weight478.33 g/mol
Exact Mass478.10
IUPAC Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one
SMILESCC1(C)O[C@H]2O[C@H](C(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H18F8O5/c1-16(2)31-13-12(29-8-9-6-4-3-5-7-9)11(30-15(13)32-16)10(28)14(20)17(21,22)18(23,24)19(25,26)27/h3-7,11-15H,8H2,1-2H3/t11-,12+,13-,14?,15-/m1/s1
InChIKeyZZSKKASVPMSRSF-VVYWCFLBSA-N
XLogP4.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one with MolForge

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Related Compounds

(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-ol
CID 102317397
[(1R)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl] acetate
CID 102317400
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(1,3-dioxolan-2-yl)propan-1-one
CID 11773343
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one (CID 134879769) is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one is CC1(C)O[C@H]2O[C@H](C(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one?
The InChIKey is ZZSKKASVPMSRSF-VVYWCFLBSA-N. The full InChI is InChI=1S/C19H18F8O5/c1-16(2)31-13-12(29-8-9-6-4-3-5-7-9)11(30-15(13)32-16)10(28)14(20)17(21,22)18(23,24)19(25,26)27/h3-7,11-15H,8H2,1-2H3/t11-,12+,13-,14?,15-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one?
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one has a molecular weight of 478.33 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one is sourced from PubChem (CID 134879769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).