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

C28H41NO3 — CID 21038027

IUPAC(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCOCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H41NO3/c1-21-6-5-7-22(16-21)18-25(30)8-9-26-27-19-23(17-24(27)20-28(26)31)10-14-32-15-13-29-11-3-2-4-12-29/h5-9,16-17,24-28,30-31H,2-4,10-15,18-20H2,1H3/b9-8+/t24-,25-,26+,27-,28+/m0/s1
InChIKeyKHJQHOMEEKTQCX-FLZTXUGZSA-N
MW439.64 g/mol
LogP4.29
Rot. Bonds10

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

(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038027) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-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,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038027
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCOCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H41NO3/c1-21-6-5-7-22(16-21)18-25(30)8-9-26-27-19-23(17-24(27)20-28(26)31)10-14-32-15-13-29-11-3-2-4-12-29/h5-9,16-17,24-28,30-31H,2-4,10-15,18-20H2,1H3/b9-8+/t24-,25-,26+,27-,28+/m0/s1
InChIKeyKHJQHOMEEKTQCX-FLZTXUGZSA-N
XLogP4.29
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.29
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'}

Analyze (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-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,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038027) is (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-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,3R)-3-hydroxy-4-(3-methylphenyl)but-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,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCOCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is KHJQHOMEEKTQCX-FLZTXUGZSA-N. The full InChI is InChI=1S/C28H41NO3/c1-21-6-5-7-22(16-21)18-25(30)8-9-26-27-19-23(17-24(27)20-28(26)31)10-14-32-15-13-29-11-3-2-4-12-29/h5-9,16-17,24-28,30-31H,2-4,10-15,18-20H2,1H3/b9-8+/t24-,25-,26+,27-,28+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 439.64 g/mol, XLogP of 4.29, 10 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,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).