3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

C30H27F6NOS2 — CID 177399230

IUPAC3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCC1=CC2=C3C(=C4C=C(/C=C\C56OCCN5c5ccccc5C6(C)C)S[C@@]4(C)[C@]2(C)S1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C30H27F6NOS2/c1-16-14-19-22-23(29(33,34)30(35,36)28(22,31)32)20-15-17(40-26(20,5)25(19,4)39-16)10-11-27-24(2,3)18-8-6-7-9-21(18)37(27)12-13-38-27/h6-11,14-15H,12-13H2,1-5H3/b11-10-/t25-,26-,27?/m1/s1
InChIKeyJHYPUWVVLVZKSU-NOTBBXIYSA-N
MW595.67 g/mol
LogP8.39
Rot. Bonds2

About 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (PubChem CID 177399230) has the molecular formula C30H27F6NOS2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.

Molecular Properties

Compound Name3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
PubChem CID177399230
Molecular FormulaC30H27F6NOS2
Molecular Weight595.67 g/mol
Exact Mass595.14
IUPAC Name3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCC1=CC2=C3C(=C4C=C(/C=C\C56OCCN5c5ccccc5C6(C)C)S[C@@]4(C)[C@]2(C)S1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C30H27F6NOS2/c1-16-14-19-22-23(29(33,34)30(35,36)28(22,31)32)20-15-17(40-26(20,5)25(19,4)39-16)10-11-27-24(2,3)18-8-6-7-9-21(18)37(27)12-13-38-27/h6-11,14-15H,12-13H2,1-5H3/b11-10-/t25-,26-,27?/m1/s1
InChIKeyJHYPUWVVLVZKSU-NOTBBXIYSA-N
XLogP8.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The IUPAC name of 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (CID 177399230) is 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.
What is the SMILES notation for 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The canonical SMILES for 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is CC1=CC2=C3C(=C4C=C(/C=C\C56OCCN5c5ccccc5C6(C)C)S[C@@]4(C)[C@]2(C)S1)C(F)(F)C(F)(F)C3(F)F.
What is the InChIKey of 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The InChIKey is JHYPUWVVLVZKSU-NOTBBXIYSA-N. The full InChI is InChI=1S/C30H27F6NOS2/c1-16-14-19-22-23(29(33,34)30(35,36)28(22,31)32)20-15-17(40-26(20,5)25(19,4)39-16)10-11-27-24(2,3)18-8-6-7-9-21(18)37(27)12-13-38-27/h6-11,14-15H,12-13H2,1-5H3/b11-10-/t25-,26-,27?/m1/s1.
What are the key properties of 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole has a molecular weight of 595.67 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(Z)-2-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is sourced from PubChem (CID 177399230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).