trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C28H46O3S — CID 25099137

About trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 25099137) has the molecular formula C28H46O3S and a molecular weight of 462.74 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 25099137
• Molecular Formula: C28H46O3S
• Molecular Weight: 462.74 g/mol
• Exact Mass: 462.32
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CCC(O)(CC)CCCS[C@@H](C)C1=CCC2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C28H46O3S/c1-5-28(31,6-2)15-8-16-32-20(3)25-12-13-26-22(9-7-14-27(25,26)4)11-10-21-17-23(29)19-24(30)18-21/h10-12,20,23-24,26,29-31H,5-9,13-19H2,1-4H3/b22-11+/t20-,23+,24+,26?,27+/m0/s1
• InChIKey: QZWWZSFUNUTAKT-STCYEHRISA-N
• XLogP: 6.33
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 25099137) is trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CCC(O)(CC)CCCS[C@@H](C)C1=CCC2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is QZWWZSFUNUTAKT-STCYEHRISA-N. The full InChI is InChI=1S/C28H46O3S/c1-5-28(31,6-2)15-8-16-32-20(3)25-12-13-26-22(9-7-14-27(25,26)4)11-10-21-17-23(29)19-24(30)18-21/h10-12,20,23-24,26,29-31H,5-9,13-19H2,1-4H3/b22-11+/t20-,23+,24+,26?,27+/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 462.74 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 25099137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).