(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C27H50N2O2 — CID 21038124

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H50N2O2/c1-7-8-12-27(6,31)13-9-10-24-25-18-22(17-23(25)19-26(24)30)11-14-28-15-16-29(20(2)3)21(4)5/h9-10,17,20-21,23-26,28,30-31H,7-8,11-16,18-19H2,1-6H3/b10-9+/t23-,24+,25-,26+,27-/m0/s1
InChIKeyRHNWTPJRHDOHGX-KLWFDEEBSA-N
MW434.71 g/mol
LogP4.92
Rot. Bonds14

About (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038124) has the molecular formula C27H50N2O2 and a molecular weight of 434.71 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038124
Molecular FormulaC27H50N2O2
Molecular Weight434.71 g/mol
Exact Mass434.39
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H50N2O2/c1-7-8-12-27(6,31)13-9-10-24-25-18-22(17-23(25)19-26(24)30)11-14-28-15-16-29(20(2)3)21(4)5/h9-10,17,20-21,23-26,28,30-31H,7-8,11-16,18-19H2,1-6H3/b10-9+/t23-,24+,25-,26+,27-/m0/s1
InChIKeyRHNWTPJRHDOHGX-KLWFDEEBSA-N
XLogP4.92
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 54.92
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'}

Analyze (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038124) is (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is RHNWTPJRHDOHGX-KLWFDEEBSA-N. The full InChI is InChI=1S/C27H50N2O2/c1-7-8-12-27(6,31)13-9-10-24-25-18-22(17-23(25)19-26(24)30)11-14-28-15-16-29(20(2)3)21(4)5/h9-10,17,20-21,23-26,28,30-31H,7-8,11-16,18-19H2,1-6H3/b10-9+/t23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 434.71 g/mol, XLogP of 4.92, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).