1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

C25H46O4Si — CID 135024136

About 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (PubChem CID 135024136) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
• PubChem CID: 135024136
• Molecular Formula: C25H46O4Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.32
• IUPAC Name: 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
• SMILES: CCC(=O)C[C@@H]1C2=COC(OC)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C
• InChI: InChI=1S/C25H46O4Si/c1-11-21(26)14-23-19(8)12-13-22-20(9)25(27-10,28-15-24(22)23)29-30(16(2)3,17(4)5)18(6)7/h15-20,22-23H,11-14H2,1-10H3/t19-,20?,22?,23+,25?/m1/s1
• InChIKey: AOSAIHIHIYPQGH-SJHTVMNSSA-N
• XLogP: 7.06
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?

The IUPAC name of 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (CID 135024136) is 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.

What is the SMILES notation for 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?

The canonical SMILES for 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is CCC(=O)C[C@@H]1C2=COC(OC)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C.

What is the InChIKey of 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?

The InChIKey is AOSAIHIHIYPQGH-SJHTVMNSSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-11-21(26)14-23-19(8)12-13-22-20(9)25(27-10,28-15-24(22)23)29-30(16(2)3,17(4)5)18(6)7/h15-20,22-23H,11-14H2,1-10H3/t19-,20?,22?,23+,25?/m1/s1.

What are the key properties of 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?

1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one has a molecular weight of 438.73 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is sourced from PubChem (CID 135024136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).