1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one

C23H37NO5Si — CID 23901758

About 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one

1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one (PubChem CID 23901758) has the molecular formula C23H37NO5Si and a molecular weight of 435.64 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one
• PubChem CID: 23901758
• Molecular Formula: C23H37NO5Si
• Molecular Weight: 435.64 g/mol
• Exact Mass: 435.24
• IUPAC Name: 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one
• SMILES: CO[C@@H]1c2cc(N3CCCCCCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)O)[C@H]1C
• InChI: InChI=1S/C23H37NO5Si/c1-16-22(28-2)18-15-17(24-13-8-6-5-7-9-21(24)26)10-11-19(18)29-23(16)20(12-14-25)30(3,4)27/h10-11,15-16,20,22-23,25,27H,5-9,12-14H2,1-4H3/t16-,20?,22-,23-/m0/s1
• InChIKey: JRKVSUPFALYEEA-ZTXCEJLWSA-N
• XLogP: 4.02
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?

The IUPAC name of 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one (CID 23901758) is 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one.

What is the SMILES notation for 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?

The canonical SMILES for 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one is CO[C@@H]1c2cc(N3CCCCCCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)O)[C@H]1C.

What is the InChIKey of 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?

The InChIKey is JRKVSUPFALYEEA-ZTXCEJLWSA-N. The full InChI is InChI=1S/C23H37NO5Si/c1-16-22(28-2)18-15-17(24-13-8-6-5-7-9-21(24)26)10-11-19(18)29-23(16)20(12-14-25)30(3,4)27/h10-11,15-16,20,22-23,25,27H,5-9,12-14H2,1-4H3/t16-,20?,22-,23-/m0/s1.

What are the key properties of 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?

1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one has a molecular weight of 435.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one is sourced from PubChem (CID 23901758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).