4-[(4aS,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 135024138

About 4-[(4aS,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

4-[(4aS,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 135024138) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 4-[(4aS,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: 4-[(4aS,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: 135024138
• Molecular Formula: C25H46O4Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.32
• IUPAC Name: 4-[(4aS,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: COC1(O[Si](C(C)C)(C(C)C)C(C)C)OC=C2[C@@H](CC[C@@H](C)[C@@H]2CCC(C)=O)C1C
• InChI: InChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(27-10)21(9)23-13-11-19(7)22(14-12-20(8)26)24(23)15-28-25/h15-19,21-23H,11-14H2,1-10H3/t19-,21?,22+,23+,25?/m1/s1
• InChIKey: IUWZCKFPROWCCV-CZTHHMNPSA-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 4-[(4aS,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 4-[(4aS,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 135024138) is 4-[(4aS,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 4-[(4aS,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 4-[(4aS,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 COC1(O[Si](C(C)C)(C(C)C)C(C)C)OC=C2[C@@H](CC[C@@H](C)[C@@H]2CCC(C)=O)C1C.

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

What are the key properties of 4-[(4aS,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?

4-[(4aS,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 4-[(4aS,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 135024138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).