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

C24H41NO2 — CID 21038063

IUPAC(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCC3CCNCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2/c1-3-4-11-24(2,27)12-5-6-21-22-16-19(15-20(22)17-23(21)26)8-7-18-9-13-25-14-10-18/h5-6,15,18,20-23,25-27H,3-4,7-14,16-17H2,1-2H3/b6-5+/t20-,21+,22-,23+,24-/m0/s1
InChIKeySECMWJVFJMNIRW-ZIBRRACCSA-N
MW375.60 g/mol
LogP4.60
Rot. Bonds9

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

(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038063) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-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-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038063
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCC3CCNCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2/c1-3-4-11-24(2,27)12-5-6-21-22-16-19(15-20(22)17-23(21)26)8-7-18-9-13-25-14-10-18/h5-6,15,18,20-23,25-27H,3-4,7-14,16-17H2,1-2H3/b6-5+/t20-,21+,22-,23+,24-/m0/s1
InChIKeySECMWJVFJMNIRW-ZIBRRACCSA-N
XLogP4.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.60
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)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-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-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038063) is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-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-piperidin-4-ylethyl)-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-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCC3CCNCC3)=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-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is SECMWJVFJMNIRW-ZIBRRACCSA-N. The full InChI is InChI=1S/C24H41NO2/c1-3-4-11-24(2,27)12-5-6-21-22-16-19(15-20(22)17-23(21)26)8-7-18-9-13-25-14-10-18/h5-6,15,18,20-23,25-27H,3-4,7-14,16-17H2,1-2H3/b6-5+/t20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 375.60 g/mol, XLogP of 4.60, 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)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).