trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C27H45NO3 — CID 162761252

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

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 162761252) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 162761252
• Molecular Formula: C27H45NO3
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: C[C@@H]1CN(C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C[C@H](O)C4)CCC[C@]23C)[C@H](C)CO1
• InChI: InChI=1S/C27H45NO3/c1-18(15-28-16-20(3)31-17-19(28)2)25-9-10-26-22(6-5-11-27(25,26)4)8-7-21-12-23(29)14-24(30)13-21/h7-8,18-20,23-26,29-30H,5-6,9-17H2,1-4H3/b22-8+/t18-,19-,20-,23-,24-,25-,26+,27-/m1/s1
• InChIKey: NHLADNHBSZULTK-OBHQWQFXSA-N
• XLogP: 4.71
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 162761252) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@@H]1CN(C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C[C@H](O)C4)CCC[C@]23C)[C@H](C)CO1.

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

The InChIKey is NHLADNHBSZULTK-OBHQWQFXSA-N. The full InChI is InChI=1S/C27H45NO3/c1-18(15-28-16-20(3)31-17-19(28)2)25-9-10-26-22(6-5-11-27(25,26)4)8-7-21-12-23(29)14-24(30)13-21/h7-8,18-20,23-26,29-30H,5-6,9-17H2,1-4H3/b22-8+/t18-,19-,20-,23-,24-,25-,26+,27-/m1/s1.

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

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 431.66 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 162761252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).