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

C25H42N2O4 — CID 70107645

IUPAC2-[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
SMILESCCCC[C@](C)(O)C/C=C/C1C2CC(CCNCC(=O)N3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H42N2O4/c1-3-4-8-25(2,30)9-5-6-21-22-16-19(15-20(22)17-23(21)28)7-10-26-18-24(29)27-11-13-31-14-12-27/h5-6,15,20-23,26,28,30H,3-4,7-14,16-18H2,1-2H3/b6-5+/t20-,21?,22?,23+,25-/m0/s1
InChIKeyBDVCPJRGFVQQKH-VLIHSRHTSA-N
MW434.62 g/mol
LogP2.66
Rot. Bonds11

About 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

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 (PubChem CID 70107645) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70107645
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Name2-[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
SMILESCCCC[C@](C)(O)C/C=C/C1C2CC(CCNCC(=O)N3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H42N2O4/c1-3-4-8-25(2,30)9-5-6-21-22-16-19(15-20(22)17-23(21)28)7-10-26-18-24(29)27-11-13-31-14-12-27/h5-6,15,20-23,26,28,30H,3-4,7-14,16-18H2,1-2H3/b6-5+/t20-,21?,22?,23+,25-/m0/s1
InChIKeyBDVCPJRGFVQQKH-VLIHSRHTSA-N
XLogP2.66
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@](C)(O)C/C=C/C1C2CC(CCNCC(=O)N3CCOCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is BDVCPJRGFVQQKH-VLIHSRHTSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-3-4-8-25(2,30)9-5-6-21-22-16-19(15-20(22)17-23(21)28)7-10-26-18-24(29)27-11-13-31-14-12-27/h5-6,15,20-23,26,28,30H,3-4,7-14,16-18H2,1-2H3/b6-5+/t20-,21?,22?,23+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.62 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70107645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).