(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H44N2O2 — CID 21038112

IUPAC(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H44N2O2/c1-3-4-10-25(2,29)11-7-8-22-23-18-20(17-21(23)19-24(22)28)9-12-26-13-16-27-14-5-6-15-27/h7-8,17,21-24,26,28-29H,3-6,9-16,18-19H2,1-2H3/b8-7+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyIPEQWUQHMAIOBD-VOCMWCNUSA-N
MW404.64 g/mol
LogP3.89
Rot. Bonds12

About (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038112) has the molecular formula C25H44N2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038112
Molecular FormulaC25H44N2O2
Molecular Weight404.64 g/mol
Exact Mass404.34
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H44N2O2/c1-3-4-10-25(2,29)11-7-8-22-23-18-20(17-21(23)19-24(22)28)9-12-26-13-16-27-14-5-6-15-27/h7-8,17,21-24,26,28-29H,3-6,9-16,18-19H2,1-2H3/b8-7+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyIPEQWUQHMAIOBD-VOCMWCNUSA-N
XLogP3.89
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.89
H-Bond Donors ≤ 53
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

CID 9842714
CID 9842714
CID 21038063
CID 21038063
CID 21038105
CID 21038105
CID 21038106
CID 21038106
CID 21038109
CID 21038109
CID 21038111
CID 21038111
CID 21038118
CID 21038118
CID 21038121
CID 21038121
CID 21038122
CID 21038122
CID 21038124
CID 21038124
CID 21038127
CID 21038127
CID 21038129
CID 21038129

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038112) is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is IPEQWUQHMAIOBD-VOCMWCNUSA-N. The full InChI is InChI=1S/C25H44N2O2/c1-3-4-10-25(2,29)11-7-8-22-23-18-20(17-21(23)19-24(22)28)9-12-26-13-16-27-14-5-6-15-27/h7-8,17,21-24,26,28-29H,3-6,9-16,18-19H2,1-2H3/b8-7+/t21-,22+,23-,24+,25-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 404.64 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).