trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H39F3O4S — CID 91024406

IUPACtrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C30H39F3O4S/c1-19(14-16-38(36,37)25-10-8-23(9-11-25)30(31,32)33)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(34)18-28(35)20(22)2/h6-11,19,24,26-28,34-35H,2,4-5,12-18H2,1,3H3/t19-,24-,26-,27+,28+,29-/m1/s1
InChIKeyHCJFIASQOJDKBQ-UHJLCJGFSA-N
MW552.70 g/mol
LogP6.65
Rot. Bonds6

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91024406) has the molecular formula C30H39F3O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID91024406
Molecular FormulaC30H39F3O4S
Molecular Weight552.70 g/mol
Exact Mass552.25
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C30H39F3O4S/c1-19(14-16-38(36,37)25-10-8-23(9-11-25)30(31,32)33)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(34)18-28(35)20(22)2/h6-11,19,24,26-28,34-35H,2,4-5,12-18H2,1,3H3/t19-,24-,26-,27+,28+,29-/m1/s1
InChIKeyHCJFIASQOJDKBQ-UHJLCJGFSA-N
XLogP6.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91024406) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is HCJFIASQOJDKBQ-UHJLCJGFSA-N. The full InChI is InChI=1S/C30H39F3O4S/c1-19(14-16-38(36,37)25-10-8-23(9-11-25)30(31,32)33)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(34)18-28(35)20(22)2/h6-11,19,24,26-28,34-35H,2,4-5,12-18H2,1,3H3/t19-,24-,26-,27+,28+,29-/m1/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 552.70 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91024406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).