(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H37NO2 — CID 21038413

IUPAC(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-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(Cc3ccc(CN)cc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H37NO2/c1-3-4-11-25(2,28)12-5-6-22-23-15-20(14-21(23)16-24(22)27)13-18-7-9-19(17-26)10-8-18/h5-10,14,21-24,27-28H,3-4,11-13,15-17,26H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyALOIGHWAYXAGSZ-SUSZJDFMSA-N
MW383.58 g/mol
LogP4.52
Rot. Bonds9

About (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038413) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-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-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038413
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-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(Cc3ccc(CN)cc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H37NO2/c1-3-4-11-25(2,28)12-5-6-22-23-15-20(14-21(23)16-24(22)27)13-18-7-9-19(17-26)10-8-18/h5-10,14,21-24,27-28H,3-4,11-13,15-17,26H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyALOIGHWAYXAGSZ-SUSZJDFMSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-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-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038413) is (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-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-[[4-(aminomethyl)phenyl]methyl]-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-[[4-(aminomethyl)phenyl]methyl]-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(Cc3ccc(CN)cc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is ALOIGHWAYXAGSZ-SUSZJDFMSA-N. The full InChI is InChI=1S/C25H37NO2/c1-3-4-11-25(2,28)12-5-6-22-23-15-20(14-21(23)16-24(22)27)13-18-7-9-19(17-26)10-8-18/h5-10,14,21-24,27-28H,3-4,11-13,15-17,26H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 383.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).