(1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one

C30H41N2O4+ — CID 163116750

About (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one

(1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one (PubChem CID 163116750) has the molecular formula C30H41N2O4+ and a molecular weight of 493.67 g/mol. Its IUPAC name is (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one
• PubChem CID: 163116750
• Molecular Formula: C30H41N2O4+
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.31
• IUPAC Name: (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one
• SMILES: CC(C)CCC1=C2C=CN=C2C[NH+]1COc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@@H](C)CC2)ccc1O
• InChI: InChI=1S/C30H40N2O4/c1-20(2)4-12-27-25-14-15-31-26(25)18-32(27)19-36-30-16-22(8-13-28(30)34)7-11-24(33)17-29(35)23-9-5-21(3)6-10-23/h5,8-9,13-16,20-21,23,29,34-35H,4,6-7,10-12,17-19H2,1-3H3/p+1/t21-,23-,29+/m1/s1
• InChIKey: ABWFUIBFPMUNNL-NWKHUOOYSA-O
• XLogP: 4.14
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?

The IUPAC name of (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one (CID 163116750) is (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one.

What is the SMILES notation for (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?

The canonical SMILES for (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one is CC(C)CCC1=C2C=CN=C2C[NH+]1COc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@@H](C)CC2)ccc1O.

What is the InChIKey of (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?

The InChIKey is ABWFUIBFPMUNNL-NWKHUOOYSA-O. The full InChI is InChI=1S/C30H40N2O4/c1-20(2)4-12-27-25-14-15-31-26(25)18-32(27)19-36-30-16-22(8-13-28(30)34)7-11-24(33)17-29(35)23-9-5-21(3)6-10-23/h5,8-9,13-16,20-21,23,29,34-35H,4,6-7,10-12,17-19H2,1-3H3/p+1/t21-,23-,29+/m1/s1.

What are the key properties of (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?

(1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one has a molecular weight of 493.67 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one is sourced from PubChem (CID 163116750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).