methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C25H42O4Si — CID 100943967

About methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 100943967) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 100943967
• Molecular Formula: C25H42O4Si
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.29
• IUPAC Name: methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1/C=C\C(C)=O
• InChI: InChI=1S/C25H42O4Si/c1-17(26)12-13-19-18(2)20(29-30(9,10)23(3,4)5)16-21-24(19,6)14-11-15-25(21,7)22(27)28-8/h12-13,19-21H,2,11,14-16H2,1,3-10H3/b13-12-/t19-,20+,21?,24+,25-/m0/s1
• InChIKey: ISXRJHOCOGPQBU-YFCGACBZSA-N
• XLogP: 6.08
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 100943967) is methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1/C=C\C(C)=O.

What is the InChIKey of methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is ISXRJHOCOGPQBU-YFCGACBZSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-17(26)12-13-19-18(2)20(29-30(9,10)23(3,4)5)16-21-24(19,6)14-11-15-25(21,7)22(27)28-8/h12-13,19-21H,2,11,14-16H2,1,3-10H3/b13-12-/t19-,20+,21?,24+,25-/m0/s1.

What are the key properties of methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 434.69 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 100943967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).