1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one

C17H27NO5 — CID 134134104

About 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one

1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one (PubChem CID 134134104) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one
• PubChem CID: 134134104
• Molecular Formula: C17H27NO5
• Molecular Weight: 325.41 g/mol
• Exact Mass: 325.19
• IUPAC Name: 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)c1c(O)cc(O)cc1OC[C@@H](O)CNC(C)C
• InChI: InChI=1S/C17H27NO5/c1-10(2)5-14(21)17-15(22)6-12(19)7-16(17)23-9-13(20)8-18-11(3)4/h6-7,10-11,13,18-20,22H,5,8-9H2,1-4H3/t13-/m0/s1
• InChIKey: RYMCJTLTKNWKQI-ZDUSSCGKSA-N
• XLogP: 2.06
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.41
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one?

The IUPAC name of 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one (CID 134134104) is 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one?

The canonical SMILES for 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1c(O)cc(O)cc1OC[C@@H](O)CNC(C)C.

What is the InChIKey of 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one?

The InChIKey is RYMCJTLTKNWKQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO5/c1-10(2)5-14(21)17-15(22)6-12(19)7-16(17)23-9-13(20)8-18-11(3)4/h6-7,10-11,13,18-20,22H,5,8-9H2,1-4H3/t13-/m0/s1.

What are the key properties of 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one?

1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 325.41 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 134134104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).