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

C25H43NO2 — CID 21038062

IUPAC(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCC3CCNCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO2/c1-3-4-5-18(2)14-22(27)8-9-23-24-16-20(15-21(24)17-25(23)28)7-6-19-10-12-26-13-11-19/h8-9,15,18-19,21-28H,3-7,10-14,16-17H2,1-2H3/b9-8+/t18-,21-,22+,23+,24-,25+/m0/s1
InChIKeyIOIGJCSKBOSMPW-MQHDSYAISA-N
MW389.62 g/mol
LogP4.84
Rot. Bonds10

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

(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038062) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038062
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCC3CCNCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO2/c1-3-4-5-18(2)14-22(27)8-9-23-24-16-20(15-21(24)17-25(23)28)7-6-19-10-12-26-13-11-19/h8-9,15,18-19,21-28H,3-7,10-14,16-17H2,1-2H3/b9-8+/t18-,21-,22+,23+,24-,25+/m0/s1
InChIKeyIOIGJCSKBOSMPW-MQHDSYAISA-N
XLogP4.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 54.84
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,3S,5S)-3-hydroxy-5-methylnon-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,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038062) is (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,3S,5S)-3-hydroxy-5-methylnon-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,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@H](C)C[C@H](O)/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,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is IOIGJCSKBOSMPW-MQHDSYAISA-N. The full InChI is InChI=1S/C25H43NO2/c1-3-4-5-18(2)14-22(27)8-9-23-24-16-20(15-21(24)17-25(23)28)7-6-19-10-12-26-13-11-19/h8-9,15,18-19,21-28H,3-7,10-14,16-17H2,1-2H3/b9-8+/t18-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 389.62 g/mol, XLogP of 4.84, 10 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,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).