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

C25H43NO3 — CID 21038028

IUPAC(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCOCCN3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO3/c1-2-3-5-8-22(27)9-10-23-24-18-20(17-21(24)19-25(23)28)11-15-29-16-14-26-12-6-4-7-13-26/h9-10,17,21-25,27-28H,2-8,11-16,18-19H2,1H3/b10-9+/t21-,22-,23+,24-,25+/m0/s1
InChIKeyGLPJBIFZFLNMQM-GTJSOLBTSA-N
MW405.62 g/mol
LogP4.32
Rot. Bonds12

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

(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038028) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038028
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCOCCN3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO3/c1-2-3-5-8-22(27)9-10-23-24-18-20(17-21(24)19-25(23)28)11-15-29-16-14-26-12-6-4-7-13-26/h9-10,17,21-25,27-28H,2-8,11-16,18-19H2,1H3/b10-9+/t21-,22-,23+,24-,25+/m0/s1
InChIKeyGLPJBIFZFLNMQM-GTJSOLBTSA-N
XLogP4.32
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038028) is (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCOCCN3CCCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is GLPJBIFZFLNMQM-GTJSOLBTSA-N. The full InChI is InChI=1S/C25H43NO3/c1-2-3-5-8-22(27)9-10-23-24-18-20(17-21(24)19-25(23)28)11-15-29-16-14-26-12-6-4-7-13-26/h9-10,17,21-25,27-28H,2-8,11-16,18-19H2,1H3/b10-9+/t21-,22-,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 405.62 g/mol, XLogP of 4.32, 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-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).