(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C26H31NO2 — CID 90856685

IUPAC(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)C=C[C@@H]2[C@H]3CC(CCc4ccncc4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H31NO2/c1-18-3-2-4-20(13-18)15-23(28)7-8-24-25-16-21(14-22(25)17-26(24)29)6-5-19-9-11-27-12-10-19/h2-4,7-14,22-26,28-29H,5-6,15-17H2,1H3/t22-,23-,24+,25-,26+/m0/s1
InChIKeyHBPZCEVGEOSOIK-HEXNFIEUSA-N
MW389.54 g/mol
LogP4.43
Rot. Bonds7

About (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90856685) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID90856685
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)C=C[C@@H]2[C@H]3CC(CCc4ccncc4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H31NO2/c1-18-3-2-4-20(13-18)15-23(28)7-8-24-25-16-21(14-22(25)17-26(24)29)6-5-19-9-11-27-12-10-19/h2-4,7-14,22-26,28-29H,5-6,15-17H2,1H3/t22-,23-,24+,25-,26+/m0/s1
InChIKeyHBPZCEVGEOSOIK-HEXNFIEUSA-N
XLogP4.43
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90952972
(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-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038946
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038143
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
2-[2-[(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]ethoxy]-N,N-di(propan-2-yl)acetamide
CID 91238399
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038027
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038034

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 90856685) is (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@@H](O)C=C[C@@H]2[C@H]3CC(CCc4ccncc4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is HBPZCEVGEOSOIK-HEXNFIEUSA-N. The full InChI is InChI=1S/C26H31NO2/c1-18-3-2-4-20(13-18)15-23(28)7-8-24-25-16-21(14-22(25)17-26(24)29)6-5-19-9-11-27-12-10-19/h2-4,7-14,22-26,28-29H,5-6,15-17H2,1H3/t22-,23-,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 389.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90856685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).