ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate

C24H40O4Si — CID 10477249

About ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate

ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 10477249) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
• PubChem CID: 10477249
• Molecular Formula: C24H40O4Si
• Molecular Weight: 420.67 g/mol
• Exact Mass: 420.27
• IUPAC Name: ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/C1=C[C@H]2C[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](C=O)[C@H]1C
• InChI: InChI=1S/C24H40O4Si/c1-9-27-22(26)11-10-18-14-19-12-16(2)13-21(23(19)20(15-25)17(18)3)28-29(7,8)24(4,5)6/h10-11,14-17,19-21,23H,9,12-13H2,1-8H3/b11-10+/t16-,17-,19+,20-,21-,23-/m0/s1
• InChIKey: HKDFLCOEODBXRK-GSGIXCKMSA-N
• XLogP: 5.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate (CID 10477249) is ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C[C@H]2C[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](C=O)[C@H]1C.

What is the InChIKey of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?

The InChIKey is HKDFLCOEODBXRK-GSGIXCKMSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-9-27-22(26)11-10-18-14-19-12-16(2)13-21(23(19)20(15-25)17(18)3)28-29(7,8)24(4,5)6/h10-11,14-17,19-21,23H,9,12-13H2,1-8H3/b11-10+/t16-,17-,19+,20-,21-,23-/m0/s1.

What are the key properties of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?

ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 420.67 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 10477249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).