2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide

C24H33NO3 — CID 21038076

IUPAC2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H33NO3/c1-2-3-4-8-19(26)10-11-21-22-14-16(13-18(22)15-23(21)27)12-17-7-5-6-9-20(17)24(25)28/h5-7,9-11,13,18-19,21-23,26-27H,2-4,8,12,14-15H2,1H3,(H2,25,28)/b11-10+/t18-,19-,21+,22-,23+/m0/s1
InChIKeyBFILVFUFKKPEBM-MCTYWNIUSA-N
MW383.53 g/mol
LogP3.77
Rot. Bonds9

About 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide

2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (PubChem CID 21038076) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
PubChem CID21038076
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H33NO3/c1-2-3-4-8-19(26)10-11-21-22-14-16(13-18(22)15-23(21)27)12-17-7-5-6-9-20(17)24(25)28/h5-7,9-11,13,18-19,21-23,26-27H,2-4,8,12,14-15H2,1H3,(H2,25,28)/b11-10+/t18-,19-,21+,22-,23+/m0/s1
InChIKeyBFILVFUFKKPEBM-MCTYWNIUSA-N
XLogP3.77
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (CID 21038076) is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The InChIKey is BFILVFUFKKPEBM-MCTYWNIUSA-N. The full InChI is InChI=1S/C24H33NO3/c1-2-3-4-8-19(26)10-11-21-22-14-16(13-18(22)15-23(21)27)12-17-7-5-6-9-20(17)24(25)28/h5-7,9-11,13,18-19,21-23,26-27H,2-4,8,12,14-15H2,1H3,(H2,25,28)/b11-10+/t18-,19-,21+,22-,23+/m0/s1.
What are the key properties of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide has a molecular weight of 383.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is sourced from PubChem (CID 21038076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).