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

C27H37NO4 — CID 91052993

IUPAC3-[[(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
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(COCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H37NO4/c1-20-5-4-7-21(15-20)6-2-3-8-24-25-17-22(16-23(25)18-26(24)29)19-32-12-9-27(30)28-10-13-31-14-11-28/h3-5,7-8,15-16,23-26,29H,2,6,9-14,17-19H2,1H3/t23-,24+,25-,26+/m0/s1
InChIKeyHUDKTFRSWUSWGN-ROXDYWFKSA-N
MW439.60 g/mol
LogP3.69
Rot. Bonds9

About 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

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 (PubChem CID 91052993) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID91052993
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name3-[[(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
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(COCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H37NO4/c1-20-5-4-7-21(15-20)6-2-3-8-24-25-17-22(16-23(25)18-26(24)29)19-32-12-9-27(30)28-10-13-31-14-11-28/h3-5,7-8,15-16,23-26,29H,2,6,9-14,17-19H2,1H3/t23-,24+,25-,26+/m0/s1
InChIKeyHUDKTFRSWUSWGN-ROXDYWFKSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 91447678
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-[(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
(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038864
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 21039271
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
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 21038283
(2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038346
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
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
CID 91530189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(COCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is HUDKTFRSWUSWGN-ROXDYWFKSA-N. The full InChI is InChI=1S/C27H37NO4/c1-20-5-4-7-21(15-20)6-2-3-8-24-25-17-22(16-23(25)18-26(24)29)19-32-12-9-27(30)28-10-13-31-14-11-28/h3-5,7-8,15-16,23-26,29H,2,6,9-14,17-19H2,1H3/t23-,24+,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 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-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 91052993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).