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

C26H39NO3 — CID 21039119

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCOc1ccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)cc1
InChIInChI=1S/C26H39NO3/c1-27(2)14-6-4-5-7-20-15-21-18-26(29)24(25(21)17-20)13-10-22(28)16-19-8-11-23(30-3)12-9-19/h8-13,15,21-22,24-26,28-29H,4-7,14,16-18H2,1-3H3/b13-10+/t21-,22+,24+,25-,26+/m0/s1
InChIKeyGGNMJGKUCAKAGD-XGTFJYBHSA-N
MW413.60 g/mol
LogP4.22
Rot. Bonds11

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039119) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039119
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCOc1ccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)cc1
InChIInChI=1S/C26H39NO3/c1-27(2)14-6-4-5-7-20-15-21-18-26(29)24(25(21)17-20)13-10-22(28)16-19-8-11-23(30-3)12-9-19/h8-13,15,21-22,24-26,28-29H,4-7,14,16-18H2,1-3H3/b13-10+/t21-,22+,24+,25-,26+/m0/s1
InChIKeyGGNMJGKUCAKAGD-XGTFJYBHSA-N
XLogP4.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
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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Related Compounds

(2R,3R,3aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91499366
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90933188
(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
methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 54067760
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038952
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038324
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91249387
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
CID 91409542
(2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039259
(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)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039033
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039119) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-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-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is COc1ccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)cc1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is GGNMJGKUCAKAGD-XGTFJYBHSA-N. The full InChI is InChI=1S/C26H39NO3/c1-27(2)14-6-4-5-7-20-15-21-18-26(29)24(25(21)17-20)13-10-22(28)16-19-8-11-23(30-3)12-9-19/h8-13,15,21-22,24-26,28-29H,4-7,14,16-18H2,1-3H3/b13-10+/t21-,22+,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 413.60 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).