trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H40F2O3S — CID 58696790

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(F)(F)S(=C)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C30H40F2O3S/c1-20(19-30(31,32)36(4,35)25-10-6-5-7-11-25)26-14-15-27-22(9-8-16-29(26,27)3)12-13-23-17-24(33)18-28(34)21(23)2/h5-7,10-13,20,24,26-28,33-34H,2,4,8-9,14-19H2,1,3H3/b22-12+,23-13-/t20-,24-,26-,27+,28+,29-,36?/m1/s1
InChIKeyZMDWPEVJTZJJLR-SOVSCINESA-N
MW518.71 g/mol
LogP6.52
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 58696790) has the molecular formula C30H40F2O3S and a molecular weight of 518.71 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID58696790
Molecular FormulaC30H40F2O3S
Molecular Weight518.71 g/mol
Exact Mass518.27
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(F)(F)S(=C)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C30H40F2O3S/c1-20(19-30(31,32)36(4,35)25-10-6-5-7-11-25)26-14-15-27-22(9-8-16-29(26,27)3)12-13-23-17-24(33)18-28(34)21(23)2/h5-7,10-13,20,24,26-28,33-34H,2,4,8-9,14-19H2,1,3H3/b22-12+,23-13-/t20-,24-,26-,27+,28+,29-,36?/m1/s1
InChIKeyZMDWPEVJTZJJLR-SOVSCINESA-N
XLogP6.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 58696790) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(F)(F)S(=C)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ZMDWPEVJTZJJLR-SOVSCINESA-N. The full InChI is InChI=1S/C30H40F2O3S/c1-20(19-30(31,32)36(4,35)25-10-6-5-7-11-25)26-14-15-27-22(9-8-16-29(26,27)3)12-13-23-17-24(33)18-28(34)21(23)2/h5-7,10-13,20,24,26-28,33-34H,2,4,8-9,14-19H2,1,3H3/b22-12+,23-13-/t20-,24-,26-,27+,28+,29-,36?/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 518.71 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 58696790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).