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

C28H43NO2 — CID 21039189

IUPAC(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H43NO2/c1-3-4-16-28(2,31)17-11-15-25-26-20-22(19-23(26)21-27(25)30)12-7-6-10-18-29-24-13-8-5-9-14-24/h5,8-9,11,13-15,19,23,25-27,29-31H,3-4,6-7,10,12,16-18,20-21H2,1-2H3/b15-11+/t23-,25+,26-,27+,28-/m0/s1
InChIKeyNBWXXFHDQWJOLC-TXDVMFAZSA-N
MW425.66 g/mol
LogP6.49
Rot. Bonds13

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

(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039189) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039189
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H43NO2/c1-3-4-16-28(2,31)17-11-15-25-26-20-22(19-23(26)21-27(25)30)12-7-6-10-18-29-24-13-8-5-9-14-24/h5,8-9,11,13-15,19,23,25-27,29-31H,3-4,6-7,10,12,16-18,20-21H2,1-2H3/b15-11+/t23-,25+,26-,27+,28-/m0/s1
InChIKeyNBWXXFHDQWJOLC-TXDVMFAZSA-N
XLogP6.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-5-(5-anilinopentyl)-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-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039189) is (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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-(5-anilinopentyl)-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-(5-anilinopentyl)-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(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is NBWXXFHDQWJOLC-TXDVMFAZSA-N. The full InChI is InChI=1S/C28H43NO2/c1-3-4-16-28(2,31)17-11-15-25-26-20-22(19-23(26)21-27(25)30)12-7-6-10-18-29-24-13-8-5-9-14-24/h5,8-9,11,13-15,19,23,25-27,29-31H,3-4,6-7,10,12,16-18,20-21H2,1-2H3/b15-11+/t23-,25+,26-,27+,28-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 425.66 g/mol, XLogP of 6.49, 13 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-(5-anilinopentyl)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).