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

C23H31NO2 — CID 21038283

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCC(N)=O)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C23H31NO2/c1-16-6-4-8-17(12-16)7-2-3-10-20-21-14-18(9-5-11-23(24)26)13-19(21)15-22(20)25/h3-4,6,8,10,12-13,19-22,25H,2,5,7,9,11,14-15H2,1H3,(H2,24,26)/b10-3+/t19-,20+,21-,22+/m0/s1
InChIKeyYKMOPWZLMQSEGI-YLTSBHLTSA-N
MW353.51 g/mol
LogP4.08
Rot. Bonds8

About 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

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 (PubChem CID 21038283) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
PubChem CID21038283
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCC(N)=O)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C23H31NO2/c1-16-6-4-8-17(12-16)7-2-3-10-20-21-14-18(9-5-11-23(24)26)13-19(21)15-22(20)25/h3-4,6,8,10,12-13,19-22,25H,2,5,7,9,11,14-15H2,1H3,(H2,24,26)/b10-3+/t19-,20+,21-,22+/m0/s1
InChIKeyYKMOPWZLMQSEGI-YLTSBHLTSA-N
XLogP4.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCC(N)=O)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is YKMOPWZLMQSEGI-YLTSBHLTSA-N. The full InChI is InChI=1S/C23H31NO2/c1-16-6-4-8-17(12-16)7-2-3-10-20-21-14-18(9-5-11-23(24)26)13-19(21)15-22(20)25/h3-4,6,8,10,12-13,19-22,25H,2,5,7,9,11,14-15H2,1H3,(H2,24,26)/b10-3+/t19-,20+,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 353.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21038283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).