(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

C26H39NO2 — CID 91213749

IUPAC(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
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=CC[C@](C)(O)c3ccccc3)[C@H]2C1
InChIInChI=1S/C26H39NO2/c1-26(29,22-12-7-4-8-13-22)15-10-14-23-24-18-20(17-21(24)19-25(23)28)11-6-5-9-16-27(2)3/h4,7-8,10,12-14,17,21,23-25,28-29H,5-6,9,11,15-16,18-19H2,1-3H3/t21-,23+,24-,25+,26-/m0/s1
InChIKeyPXVVEAPESQDULC-FYHLHOPESA-N
MW397.60 g/mol
LogP4.91
Rot. Bonds10

About (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

(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 (PubChem CID 91213749) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91213749
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(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
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=CC[C@](C)(O)c3ccccc3)[C@H]2C1
InChIInChI=1S/C26H39NO2/c1-26(29,22-12-7-4-8-13-22)15-10-14-23-24-18-20(17-21(24)19-25(23)28)11-6-5-9-16-27(2)3/h4,7-8,10,12-14,17,21,23-25,28-29H,5-6,9,11,15-16,18-19H2,1-3H3/t21-,23+,24-,25+,26-/m0/s1
InChIKeyPXVVEAPESQDULC-FYHLHOPESA-N
XLogP4.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.91
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-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038980
(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-[(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-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91011724
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039157
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-3-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038686
(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
(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
(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-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91606472
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=CC[C@](C)(O)c3ccccc3)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is PXVVEAPESQDULC-FYHLHOPESA-N. The full InChI is InChI=1S/C26H39NO2/c1-26(29,22-12-7-4-8-13-22)15-10-14-23-24-18-20(17-21(24)19-25(23)28)11-6-5-9-16-27(2)3/h4,7-8,10,12-14,17,21,23-25,28-29H,5-6,9,11,15-16,18-19H2,1-3H3/t21-,23+,24-,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.60 g/mol, XLogP of 4.91, 10 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-[(4S)-4-hydroxy-4-phenylpent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91213749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).