(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide

C19H29NO2 — CID 87206418

IUPAC(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide
SMILESC/C(=C\C=C\[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C)C(N)=O
InChIInChI=1S/C19H29NO2/c1-11-8-9-15-10-13(3)18(21)14(4)17(15)16(11)7-5-6-12(2)19(20)22/h5-9,11,13-18,21H,10H2,1-4H3,(H2,20,22)/b7-5+,12-6+/t11-,13+,14-,15-,16-,17-,18-/m0/s1
InChIKeyGHSZTXSJNHIBIS-INIDXKKUSA-N
MW303.45 g/mol
LogP3.07
Rot. Bonds3

About (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide

(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide (PubChem CID 87206418) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide
PubChem CID87206418
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide
SMILESC/C(=C\C=C\[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C)C(N)=O
InChIInChI=1S/C19H29NO2/c1-11-8-9-15-10-13(3)18(21)14(4)17(15)16(11)7-5-6-12(2)19(20)22/h5-9,11,13-18,21H,10H2,1-4H3,(H2,20,22)/b7-5+,12-6+/t11-,13+,14-,15-,16-,17-,18-/m0/s1
InChIKeyGHSZTXSJNHIBIS-INIDXKKUSA-N
XLogP3.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide (CID 87206418) is (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide is C/C(=C\C=C\[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C)C(N)=O.
What is the InChIKey of (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide?
The InChIKey is GHSZTXSJNHIBIS-INIDXKKUSA-N. The full InChI is InChI=1S/C19H29NO2/c1-11-8-9-15-10-13(3)18(21)14(4)17(15)16(11)7-5-6-12(2)19(20)22/h5-9,11,13-18,21H,10H2,1-4H3,(H2,20,22)/b7-5+,12-6+/t11-,13+,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide?
(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide has a molecular weight of 303.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 87206418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).