2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite

C27H38F4O4S — CID 171558811

IUPAC2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite
SMILESCC.CC/C=C(/C=C\C=C(/C)OF)C(F)(F)F.CC1(C)OC2CCOC(CSc3ccccc3)C2O1
InChIInChI=1S/C15H20O3S.C10H12F4O.C2H6/c1-15(2)17-12-8-9-16-13(14(12)18-15)10-19-11-6-4-3-5-7-11;1-3-5-9(10(11,12)13)7-4-6-8(2)15-14;1-2/h3-7,12-14H,8-10H2,1-2H3;4-7H,3H2,1-2H3;1-2H3/b;7-4-,8-6+,9-5-;
InChIKeySDVTZGLXYWGZDI-FHHDXQPHSA-N
MW534.66 g/mol
LogP8.36
Rot. Bonds7

About 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite

2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite (PubChem CID 171558811) has the molecular formula C27H38F4O4S and a molecular weight of 534.66 g/mol. Its IUPAC name is 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite.

Molecular Properties

Compound Name2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite
PubChem CID171558811
Molecular FormulaC27H38F4O4S
Molecular Weight534.66 g/mol
Exact Mass534.24
IUPAC Name2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite
SMILESCC.CC/C=C(/C=C\C=C(/C)OF)C(F)(F)F.CC1(C)OC2CCOC(CSc3ccccc3)C2O1
InChIInChI=1S/C15H20O3S.C10H12F4O.C2H6/c1-15(2)17-12-8-9-16-13(14(12)18-15)10-19-11-6-4-3-5-7-11;1-3-5-9(10(11,12)13)7-4-6-8(2)15-14;1-2/h3-7,12-14H,8-10H2,1-2H3;4-7H,3H2,1-2H3;1-2H3/b;7-4-,8-6+,9-5-;
InChIKeySDVTZGLXYWGZDI-FHHDXQPHSA-N
XLogP8.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite with MolForge

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Related Compounds

2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol
CID 171556645
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11822582
Phenyl 2,3-O-isopropylidene-1-thio-alpha-D-rhamnopyranoside
CID 11220179
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
CID 11347488
(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 134878547
(4aR,6R,7aS)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 135071529
[(3aR,7S,7aS)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 135078545
(4R,7R)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670879
(4R,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670880
(4S,7R)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670881
(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670882

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite?
The IUPAC name of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite (CID 171558811) is 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite.
What is the SMILES notation for 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite?
The canonical SMILES for 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite is CC.CC/C=C(/C=C\C=C(/C)OF)C(F)(F)F.CC1(C)OC2CCOC(CSc3ccccc3)C2O1.
What is the InChIKey of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite?
The InChIKey is SDVTZGLXYWGZDI-FHHDXQPHSA-N. The full InChI is InChI=1S/C15H20O3S.C10H12F4O.C2H6/c1-15(2)17-12-8-9-16-13(14(12)18-15)10-19-11-6-4-3-5-7-11;1-3-5-9(10(11,12)13)7-4-6-8(2)15-14;1-2/h3-7,12-14H,8-10H2,1-2H3;4-7H,3H2,1-2H3;1-2H3/b;7-4-,8-6+,9-5-;.
What are the key properties of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite?
2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite has a molecular weight of 534.66 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite is sourced from PubChem (CID 171558811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).