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

C30H41FO3S — CID 58696805

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)-methylidene-oxo-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)CCS(=C)(=O)c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C30H41FO3S/c1-20(15-17-35(4,34)26-11-9-24(31)10-12-26)27-13-14-28-22(6-5-16-30(27,28)3)7-8-23-18-25(32)19-29(33)21(23)2/h7-12,20,25,27-29,32-33H,2,4-6,13-19H2,1,3H3/b22-7+,23-8-/t20-,25-,27-,28+,29+,30-,35?/m1/s1
InChIKeyMCETVYPCVLGJFY-DDABAAPQSA-N
MW500.72 g/mol
LogP6.07
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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 58696805) has the molecular formula C30H41FO3S and a molecular weight of 500.72 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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 CID58696805
Molecular FormulaC30H41FO3S
Molecular Weight500.72 g/mol
Exact Mass500.28
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)-methylidene-oxo-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)CCS(=C)(=O)c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C30H41FO3S/c1-20(15-17-35(4,34)26-11-9-24(31)10-12-26)27-13-14-28-22(6-5-16-30(27,28)3)7-8-23-18-25(32)19-29(33)21(23)2/h7-12,20,25,27-29,32-33H,2,4-6,13-19H2,1,3H3/b22-7+,23-8-/t20-,25-,27-,28+,29+,30-,35?/m1/s1
InChIKeyMCETVYPCVLGJFY-DDABAAPQSA-N
XLogP6.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.07
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-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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 58696805) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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)CCS(=C)(=O)c4ccc(F)cc4)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-fluorophenyl)-methylidene-oxo-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 MCETVYPCVLGJFY-DDABAAPQSA-N. The full InChI is InChI=1S/C30H41FO3S/c1-20(15-17-35(4,34)26-11-9-24(31)10-12-26)27-13-14-28-22(6-5-16-30(27,28)3)7-8-23-18-25(32)19-29(33)21(23)2/h7-12,20,25,27-29,32-33H,2,4-6,13-19H2,1,3H3/b22-7+,23-8-/t20-,25-,27-,28+,29+,30-,35?/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)-methylidene-oxo-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-fluorophenyl)-methylidene-oxo-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 500.72 g/mol, XLogP of 6.07, 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-fluorophenyl)-methylidene-oxo-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 58696805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).