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

C24H41NO2S — CID 91506671

IUPAC(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCSCCN3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2S/c1-2-3-4-7-21(26)8-9-22-23-17-19(16-20(23)18-24(22)27)10-14-28-15-13-25-11-5-6-12-25/h8-9,16,20-24,26-27H,2-7,10-15,17-18H2,1H3/t20-,21-,22+,23-,24+/m0/s1
InChIKeyXHOMAXAMULXCEC-OSFFKXSWSA-N
MW407.66 g/mol
LogP4.65
Rot. Bonds12

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

(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91506671) has the molecular formula C24H41NO2S and a molecular weight of 407.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID91506671
Molecular FormulaC24H41NO2S
Molecular Weight407.66 g/mol
Exact Mass407.29
IUPAC Name(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCSCCN3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2S/c1-2-3-4-7-21(26)8-9-22-23-17-19(16-20(23)18-24(22)27)10-14-28-15-13-25-11-5-6-12-25/h8-9,16,20-24,26-27H,2-7,10-15,17-18H2,1H3/t20-,21-,22+,23-,24+/m0/s1
InChIKeyXHOMAXAMULXCEC-OSFFKXSWSA-N
XLogP4.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 54.65
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,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90899704
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038374
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxyoct-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038851
(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90946671
(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
(2R,3R,3aS,6aS)-3-[(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 91288265
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91290407
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90874261

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91506671) is (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCSCCN3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is XHOMAXAMULXCEC-OSFFKXSWSA-N. The full InChI is InChI=1S/C24H41NO2S/c1-2-3-4-7-21(26)8-9-22-23-17-19(16-20(23)18-24(22)27)10-14-28-15-13-25-11-5-6-12-25/h8-9,16,20-24,26-27H,2-7,10-15,17-18H2,1H3/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 407.66 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91506671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).