(2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C23H41NO2 — CID 21037909

IUPAC(2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@@H]2CC(CCCCCN(C)C)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C23H41NO2/c1-4-5-7-11-20(25)12-13-21-22-16-18(15-19(22)17-23(21)26)10-8-6-9-14-24(2)3/h12-13,15,19-23,25-26H,4-11,14,16-17H2,1-3H3/b13-12+/t19-,20+,21+,22-,23+/m1/s1
InChIKeyXLRQKRRQOYINMP-ABCGILEESA-N
MW363.59 g/mol
LogP4.55
Rot. Bonds12

About (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21037909) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21037909
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name(2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@@H]2CC(CCCCCN(C)C)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C23H41NO2/c1-4-5-7-11-20(25)12-13-21-22-16-18(15-19(22)17-23(21)26)10-8-6-9-14-24(2)3/h12-13,15,19-23,25-26H,4-11,14,16-17H2,1-3H3/b13-12+/t19-,20+,21+,22-,23+/m1/s1
InChIKeyXLRQKRRQOYINMP-ABCGILEESA-N
XLogP4.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21037909) is (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2CC(CCCCCN(C)C)=C[C@@H]2C[C@@H]1O.
What is the InChIKey of (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is XLRQKRRQOYINMP-ABCGILEESA-N. The full InChI is InChI=1S/C23H41NO2/c1-4-5-7-11-20(25)12-13-21-22-16-18(15-19(22)17-23(21)26)10-8-6-9-14-24(2)3/h12-13,15,19-23,25-26H,4-11,14,16-17H2,1-3H3/b13-12+/t19-,20+,21+,22-,23+/m1/s1.
What are the key properties of (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 363.59 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,6aR)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21037909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).