[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone

C31H45NO3 — CID 21038052

IUPAC[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(=O)N4CCCCC4)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C31H45NO3/c1-3-4-15-31(2,35)16-9-12-27-28-21-24(20-26(28)22-29(27)33)14-13-23-10-8-11-25(19-23)30(34)32-17-6-5-7-18-32/h8-12,19-20,26-29,33,35H,3-7,13-18,21-22H2,1-2H3/b12-9+/t26-,27+,28-,29+,31-/m0/s1
InChIKeyDYMROVYDIRLYAW-QBADNDRYSA-N
MW479.71 g/mol
LogP6.08
Rot. Bonds10

About [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone

[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 21038052) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
PubChem CID21038052
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(=O)N4CCCCC4)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C31H45NO3/c1-3-4-15-31(2,35)16-9-12-27-28-21-24(20-26(28)22-29(27)33)14-13-23-10-8-11-25(19-23)30(34)32-17-6-5-7-18-32/h8-12,19-20,26-29,33,35H,3-7,13-18,21-22H2,1-2H3/b12-9+/t26-,27+,28-,29+,31-/m0/s1
InChIKeyDYMROVYDIRLYAW-QBADNDRYSA-N
XLogP6.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone (CID 21038052) is [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(=O)N4CCCCC4)c3)=C[C@H]2C[C@H]1O.
What is the InChIKey of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is DYMROVYDIRLYAW-QBADNDRYSA-N. The full InChI is InChI=1S/C31H45NO3/c1-3-4-15-31(2,35)16-9-12-27-28-21-24(20-26(28)22-29(27)33)14-13-23-10-8-11-25(19-23)30(34)32-17-6-5-7-18-32/h8-12,19-20,26-29,33,35H,3-7,13-18,21-22H2,1-2H3/b12-9+/t26-,27+,28-,29+,31-/m0/s1.
What are the key properties of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?
[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 479.71 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 21038052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).