(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H42N2O2 — CID 21038109

IUPAC(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H42N2O2/c1-2-3-4-7-21(27)8-9-22-23-17-19(16-20(23)18-24(22)28)10-11-25-12-15-26-13-5-6-14-26/h8-9,16,20-25,27-28H,2-7,10-15,17-18H2,1H3/b9-8+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyWYYGTTWWKRKSBJ-FJGABVKWSA-N
MW390.61 g/mol
LogP3.50
Rot. Bonds12

About (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038109) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038109
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H42N2O2/c1-2-3-4-7-21(27)8-9-22-23-17-19(16-20(23)18-24(22)28)10-11-25-12-15-26-13-5-6-14-26/h8-9,16,20-25,27-28H,2-7,10-15,17-18H2,1H3/b9-8+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyWYYGTTWWKRKSBJ-FJGABVKWSA-N
XLogP3.50
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 53.50
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038109) is (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WYYGTTWWKRKSBJ-FJGABVKWSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-2-3-4-7-21(27)8-9-22-23-17-19(16-20(23)18-24(22)28)10-11-25-12-15-26-13-5-6-14-26/h8-9,16,20-25,27-28H,2-7,10-15,17-18H2,1H3/b9-8+/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 390.61 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).