(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H44N2O2 — CID 21038129

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H44N2O2/c1-5-6-7-18(2)14-21(27)8-9-22-23-16-19(15-20(23)17-24(22)28)10-11-25-12-13-26(3)4/h8-9,15,18,20-25,27-28H,5-7,10-14,16-17H2,1-4H3/b9-8+/t18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyWTMHGYXIGYGTPK-RWKJZUDESA-N
MW392.63 g/mol
LogP3.60
Rot. Bonds13

About (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038129) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038129
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H44N2O2/c1-5-6-7-18(2)14-21(27)8-9-22-23-16-19(15-20(23)17-24(22)28)10-11-25-12-13-26(3)4/h8-9,15,18,20-25,27-28H,5-7,10-14,16-17H2,1-4H3/b9-8+/t18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyWTMHGYXIGYGTPK-RWKJZUDESA-N
XLogP3.60
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 53.60
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)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038129) is (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WTMHGYXIGYGTPK-RWKJZUDESA-N. The full InChI is InChI=1S/C24H44N2O2/c1-5-6-7-18(2)14-21(27)8-9-22-23-16-19(15-20(23)17-24(22)28)10-11-25-12-13-26(3)4/h8-9,15,18,20-25,27-28H,5-7,10-14,16-17H2,1-4H3/b9-8+/t18-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 392.63 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).