2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone

C25H41NO4 — CID 90912274

IUPAC2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCOCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO4/c1-3-4-10-25(2,29)11-7-8-21-22-16-19(15-20(22)17-23(21)27)9-14-30-18-24(28)26-12-5-6-13-26/h7-8,15,20-23,27,29H,3-6,9-14,16-18H2,1-2H3/t20-,21+,22-,23+,25-/m0/s1
InChIKeyDYBKXPZYCMAWGG-XRTSLUGZSA-N
MW419.61 g/mol
LogP3.85
Rot. Bonds11

About 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 90912274) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone
PubChem CID90912274
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCOCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO4/c1-3-4-10-25(2,29)11-7-8-21-22-16-19(15-20(22)17-23(21)27)9-14-30-18-24(28)26-12-5-6-13-26/h7-8,15,20-23,27,29H,3-6,9-14,16-18H2,1-2H3/t20-,21+,22-,23+,25-/m0/s1
InChIKeyDYBKXPZYCMAWGG-XRTSLUGZSA-N
XLogP3.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.85
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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Related Compounds

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 21037960
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 91289190
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone
CID 90795597
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-pyrrolidin-1-ylethanone
CID 91454254
2-[2-[(3aS,5R)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-morpholin-4-ylethanone
CID 70107645
(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90946671
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-ethylpentanamide
CID 91235088
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038734
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide
CID 21038189
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038957
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
CID 22862289

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone (CID 90912274) is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCOCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DYBKXPZYCMAWGG-XRTSLUGZSA-N. The full InChI is InChI=1S/C25H41NO4/c1-3-4-10-25(2,29)11-7-8-21-22-16-19(15-20(22)17-23(21)27)9-14-30-18-24(28)26-12-5-6-13-26/h7-8,15,20-23,27,29H,3-6,9-14,16-18H2,1-2H3/t20-,21+,22-,23+,25-/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 419.61 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90912274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).