trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

C25H42O3 — CID 88928364

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (PubChem CID 88928364) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
• PubChem CID: 88928364
• Molecular Formula: C25H42O3
• Molecular Weight: 390.61 g/mol
• Exact Mass: 390.31
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
• SMILES: CC1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CC(C)(C)O)C[C@H]1O
• InChI: InChI=1S/C25H42O3/c1-16(15-24(3,4)28)20-10-11-21-19(7-6-12-25(20,21)5)9-8-18-13-22(26)17(2)23(27)14-18/h8-9,16-17,20-23,26-28H,6-7,10-15H2,1-5H3/b18-8-,19-9+/t16-,17?,20+,21+,22+,23+,25+/m0/s1
• InChIKey: CWTOCOBCYMXZBV-OSMPRUNWSA-N
• XLogP: 5.00
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (CID 88928364) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is CC1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CC(C)(C)O)C[C@H]1O.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The InChIKey is CWTOCOBCYMXZBV-OSMPRUNWSA-N. The full InChI is InChI=1S/C25H42O3/c1-16(15-24(3,4)28)20-10-11-21-19(7-6-12-25(20,21)5)9-8-18-13-22(26)17(2)23(27)14-18/h8-9,16-17,20-23,26-28H,6-7,10-15H2,1-5H3/b18-8-,19-9+/t16-,17?,20+,21+,22+,23+,25+/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol has a molecular weight of 390.61 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 88928364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).