(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H43NO2 — CID 91011724

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@@](C)(O)C=C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H43NO2/c1-5-6-9-13-24(2,27)14-12-21-22-17-19(16-20(22)18-23(21)26)11-8-7-10-15-25(3)4/h12,14,16,20-23,26-27H,5-11,13,15,17-18H2,1-4H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyXHWYRTSWZTYRLG-OEYYQIPYSA-N
MW377.61 g/mol
LogP4.94
Rot. Bonds12

About (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91011724) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID91011724
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@@](C)(O)C=C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H43NO2/c1-5-6-9-13-24(2,27)14-12-21-22-17-19(16-20(22)18-23(21)26)11-8-7-10-15-25(3)4/h12,14,16,20-23,26-27H,5-11,13,15,17-18H2,1-4H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyXHWYRTSWZTYRLG-OEYYQIPYSA-N
XLogP4.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.94
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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Related Compounds

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyl-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91314136
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-3-methyl-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039108
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039053
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039035
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038957
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039090
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(4S)-4-hydroxy-4-phenylpent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91213749
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038980
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90811087
(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one
CID 91261924
(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(1R)-1-hydroxypentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039393

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91011724) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@@](C)(O)C=C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is XHWYRTSWZTYRLG-OEYYQIPYSA-N. The full InChI is InChI=1S/C24H43NO2/c1-5-6-9-13-24(2,27)14-12-21-22-17-19(16-20(22)18-23(21)26)11-8-7-10-15-25(3)4/h12,14,16,20-23,26-27H,5-11,13,15,17-18H2,1-4H3/t20-,21+,22-,23+,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 377.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91011724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).