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

C27H47NO3 — CID 21038030

IUPAC(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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(CCOCCN3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H47NO3/c1-3-4-8-21(2)17-24(29)9-10-25-26-19-22(18-23(26)20-27(25)30)11-15-31-16-14-28-12-6-5-7-13-28/h9-10,18,21,23-27,29-30H,3-8,11-17,19-20H2,1-2H3/b10-9+/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeyPJIUQNPUUSINJX-ZEJWAYBQSA-N
MW433.68 g/mol
LogP4.96
Rot. Bonds13

About (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038030) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038030
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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(CCOCCN3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H47NO3/c1-3-4-8-21(2)17-24(29)9-10-25-26-19-22(18-23(26)20-27(25)30)11-15-31-16-14-28-12-6-5-7-13-28/h9-10,18,21,23-27,29-30H,3-8,11-17,19-20H2,1-2H3/b10-9+/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeyPJIUQNPUUSINJX-ZEJWAYBQSA-N
XLogP4.96
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038030) is (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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-(2-piperidin-1-ylethoxy)ethyl]-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-(2-piperidin-1-ylethoxy)ethyl]-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(CCOCCN3CCCCC3)=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-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is PJIUQNPUUSINJX-ZEJWAYBQSA-N. The full InChI is InChI=1S/C27H47NO3/c1-3-4-8-21(2)17-24(29)9-10-25-26-19-22(18-23(26)20-27(25)30)11-15-31-16-14-28-12-6-5-7-13-28/h9-10,18,21,23-27,29-30H,3-8,11-17,19-20H2,1-2H3/b10-9+/t21-,23-,24+,25+,26-,27+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-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-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 433.68 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).