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

C22H40N2O2 — CID 21038127

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-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(CCNCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H40N2O2/c1-4-5-6-7-19(25)8-9-20-21-15-17(14-18(21)16-22(20)26)10-11-23-12-13-24(2)3/h8-9,14,18-23,25-26H,4-7,10-13,15-16H2,1-3H3/b9-8+/t18-,19-,20+,21-,22+/m0/s1
InChIKeyCMHWXBVSTVGKGP-HYSIHURFSA-N
MW364.57 g/mol
LogP2.97
Rot. Bonds12

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

(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038127) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038127
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-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(CCNCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H40N2O2/c1-4-5-6-7-19(25)8-9-20-21-15-17(14-18(21)16-22(20)26)10-11-23-12-13-24(2)3/h8-9,14,18-23,25-26H,4-7,10-13,15-16H2,1-3H3/b9-8+/t18-,19-,20+,21-,22+/m0/s1
InChIKeyCMHWXBVSTVGKGP-HYSIHURFSA-N
XLogP2.97
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 52.97
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)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038127) is (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-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)-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(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)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is CMHWXBVSTVGKGP-HYSIHURFSA-N. The full InChI is InChI=1S/C22H40N2O2/c1-4-5-6-7-19(25)8-9-20-21-15-17(14-18(21)16-22(20)26)10-11-23-12-13-24(2)3/h8-9,14,18-23,25-26H,4-7,10-13,15-16H2,1-3H3/b9-8+/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 364.57 g/mol, XLogP of 2.97, 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)-5-[2-[2-(dimethylamino)ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).