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

C29H39F2NO3S — CID 58696788

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C29H39F2NO3S/c1-19(18-29(30,31)36(32,35)24-9-5-4-6-10-24)25-13-14-26-21(8-7-15-28(25,26)3)11-12-22-16-23(33)17-27(34)20(22)2/h4-6,9-12,19,23,25-27,32-34H,2,7-8,13-18H2,1,3H3/b21-11+,22-12-/t19-,23-,25-,26+,27+,28-,36-/m1/s1
InChIKeyLNJNYXUSIFMNAD-XTBGQZSGSA-N
MW519.70 g/mol
LogP6.85
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 58696788) has the molecular formula C29H39F2NO3S and a molecular weight of 519.70 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID58696788
Molecular FormulaC29H39F2NO3S
Molecular Weight519.70 g/mol
Exact Mass519.26
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C29H39F2NO3S/c1-19(18-29(30,31)36(32,35)24-9-5-4-6-10-24)25-13-14-26-21(8-7-15-28(25,26)3)11-12-22-16-23(33)17-27(34)20(22)2/h4-6,9-12,19,23,25-27,32-34H,2,7-8,13-18H2,1,3H3/b21-11+,22-12-/t19-,23-,25-,26+,27+,28-,36-/m1/s1
InChIKeyLNJNYXUSIFMNAD-XTBGQZSGSA-N
XLogP6.85
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 58696788) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is [H]N=[S@@](=O)(c1ccccc1)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)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 LNJNYXUSIFMNAD-XTBGQZSGSA-N. The full InChI is InChI=1S/C29H39F2NO3S/c1-19(18-29(30,31)36(32,35)24-9-5-4-6-10-24)25-13-14-26-21(8-7-15-28(25,26)3)11-12-22-16-23(33)17-27(34)20(22)2/h4-6,9-12,19,23,25-27,32-34H,2,7-8,13-18H2,1,3H3/b21-11+,22-12-/t19-,23-,25-,26+,27+,28-,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-(phenylsulfonimidoyl)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-(phenylsulfonimidoyl)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 519.70 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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-(phenylsulfonimidoyl)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 58696788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).