(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H43NO2S — CID 91048084

About (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91048084) has the molecular formula C25H43NO2S and a molecular weight of 421.69 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91048084
• Molecular Formula: C25H43NO2S
• Molecular Weight: 421.69 g/mol
• Exact Mass: 421.30
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CSCCCN3CCCC3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C25H43NO2S/c1-3-4-10-25(2,28)11-7-9-22-23-17-20(16-21(23)18-24(22)27)19-29-15-8-14-26-12-5-6-13-26/h7,9,16,21-24,27-28H,3-6,8,10-15,17-19H2,1-2H3/t21-,22+,23-,24+,25-/m0/s1
• InChIKey: BURJESWNLPHCFZ-KKGFQHLNSA-N
• XLogP: 5.04
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91048084) is (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CSCCCN3CCCC3)=C[C@H]2C[C@H]1O.

What is the InChIKey of (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is BURJESWNLPHCFZ-KKGFQHLNSA-N. The full InChI is InChI=1S/C25H43NO2S/c1-3-4-10-25(2,28)11-7-9-22-23-17-20(16-21(23)18-24(22)27)19-29-15-8-14-26-12-5-6-13-26/h7,9,16,21-24,27-28H,3-6,8,10-15,17-19H2,1-2H3/t21-,22+,23-,24+,25-/m0/s1.

What are the key properties of (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 421.69 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91048084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).