3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one

C28H39NO4 — CID 90862278

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
SMILESCc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(COCCC(=O)N4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H39NO4/c1-20-6-5-7-21(14-20)16-24(30)8-9-25-26-17-22(15-23(26)18-27(25)31)19-33-13-10-28(32)29-11-3-2-4-12-29/h5-9,14-15,23-27,30-31H,2-4,10-13,16-19H2,1H3/t23-,24+,25+,26-,27+/m0/s1
InChIKeyNJWWLCNCEMRJOF-SHZNSVIDSA-N
MW453.62 g/mol
LogP3.82
Rot. Bonds9

About 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one (PubChem CID 90862278) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
PubChem CID90862278
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
SMILESCc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(COCCC(=O)N4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H39NO4/c1-20-6-5-7-21(14-20)16-24(30)8-9-25-26-17-22(15-23(26)18-27(25)31)19-33-13-10-28(32)29-11-3-2-4-12-29/h5-9,14-15,23-27,30-31H,2-4,10-13,16-19H2,1H3/t23-,24+,25+,26-,27+/m0/s1
InChIKeyNJWWLCNCEMRJOF-SHZNSVIDSA-N
XLogP3.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 21038238
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
CID 90915190
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide
CID 91073513
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91249387
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038324
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one
CID 21037963
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038027
(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038302
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
CID 91052993
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 21038446
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 21038848

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one (CID 90862278) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one is Cc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(COCCC(=O)N4CCCCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one?
The InChIKey is NJWWLCNCEMRJOF-SHZNSVIDSA-N. The full InChI is InChI=1S/C28H39NO4/c1-20-6-5-7-21(14-20)16-24(30)8-9-25-26-17-22(15-23(26)18-27(25)31)19-33-13-10-28(32)29-11-3-2-4-12-29/h5-9,14-15,23-27,30-31H,2-4,10-13,16-19H2,1H3/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one has a molecular weight of 453.62 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 90862278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).