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

C29H47NO3 — CID 162761154

IUPACtrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCN4C[C@@H](C)O[C@@H](C)C4)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C29H47NO3/c1-19(12-14-30-17-20(2)33-21(3)18-30)25-10-11-26-24(7-6-13-29(25,26)5)9-8-23-15-27(31)22(4)28(32)16-23/h8-9,19-21,25-28,31-32H,4,6-7,10-18H2,1-3,5H3/b24-9+/t19-,20-,21+,25-,26+,27-,28-,29-/m1/s1
InChIKeyHQJKEXMATYKPBK-YNFDXDHNSA-N
MW457.70 g/mol
LogP5.26
Rot. Bonds5

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

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 162761154) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID162761154
Molecular FormulaC29H47NO3
Molecular Weight457.70 g/mol
Exact Mass457.36
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCN4C[C@@H](C)O[C@@H](C)C4)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C29H47NO3/c1-19(12-14-30-17-20(2)33-21(3)18-30)25-10-11-26-24(7-6-13-29(25,26)5)9-8-23-15-27(31)22(4)28(32)16-23/h8-9,19-21,25-28,31-32H,4,6-7,10-18H2,1-3,5H3/b24-9+/t19-,20-,21+,25-,26+,27-,28-,29-/m1/s1
InChIKeyHQJKEXMATYKPBK-YNFDXDHNSA-N
XLogP5.26
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-[(2S)-2-methylmorpholin-4-yl]butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761280
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(2,2-dimethylmorpholin-4-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761263
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3R)-3-(2,2-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761131
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761332
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828
(3R)-5-[(2E)-2-[(1R)-1-[(6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143831316
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 25025381
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[3-(difluoromethyl)azetidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761392
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 58386219

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 162761154) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCN4C[C@@H](C)O[C@@H](C)C4)CC[C@@H]23)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is HQJKEXMATYKPBK-YNFDXDHNSA-N. The full InChI is InChI=1S/C29H47NO3/c1-19(12-14-30-17-20(2)33-21(3)18-30)25-10-11-26-24(7-6-13-29(25,26)5)9-8-23-15-27(31)22(4)28(32)16-23/h8-9,19-21,25-28,31-32H,4,6-7,10-18H2,1-3,5H3/b24-9+/t19-,20-,21+,25-,26+,27-,28-,29-/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 457.70 g/mol, XLogP of 5.26, 5 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-[(2R)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 162761154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).