(2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H49NO2 — CID 91469807

About (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91469807) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91469807
• Molecular Formula: C28H49NO2
• Molecular Weight: 431.71 g/mol
• Exact Mass: 431.38
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CC(C)N(CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCCC3)[C@H]2C1)C(C)C
• InChI: InChI=1S/C28H49NO2/c1-20(2)29(21(3)4)16-10-6-7-11-22-17-24-19-28(31)25(26(24)18-22)14-15-27(30)23-12-8-5-9-13-23/h14-15,17,20-21,23-28,30-31H,5-13,16,18-19H2,1-4H3/t24-,25+,26-,27+,28+/m0/s1
• InChIKey: JATCCNPFUOJRSV-UZINISAASA-N
• XLogP: 6.11
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91469807) is (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CC(C)N(CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCCC3)[C@H]2C1)C(C)C.

What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is JATCCNPFUOJRSV-UZINISAASA-N. The full InChI is InChI=1S/C28H49NO2/c1-20(2)29(21(3)4)16-10-6-7-11-22-17-24-19-28(31)25(26(24)18-22)14-15-27(30)23-12-8-5-9-13-23/h14-15,17,20-21,23-28,30-31H,5-13,16,18-19H2,1-4H3/t24-,25+,26-,27+,28+/m0/s1.

What are the key properties of (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

(2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 431.71 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91469807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).