[(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C26H48O3Si — CID 10410780

About [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 10410780) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• PubChem CID: 10410780
• Molecular Formula: C26H48O3Si
• Molecular Weight: 436.75 g/mol
• Exact Mass: 436.34
• IUPAC Name: [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]12
• InChI: InChI=1S/C26H48O3Si/c1-11-19(5)25(27)29-23-15-18(4)14-20-12-13-21(17(2)3)22(24(20)23)16-28-30(9,10)26(6,7)8/h12-13,17-24H,11,14-16H2,1-10H3/t18-,19-,20-,21+,22-,23-,24-/m0/s1
• InChIKey: SFVDQDZLZIJWHU-WQCLFZALSA-N
• XLogP: 7.09
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.75
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 10410780) is [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]12.

What is the InChIKey of [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The InChIKey is SFVDQDZLZIJWHU-WQCLFZALSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-11-19(5)25(27)29-23-15-18(4)14-20-12-13-21(17(2)3)22(24(20)23)16-28-30(9,10)26(6,7)8/h12-13,17-24H,11,14-16H2,1-10H3/t18-,19-,20-,21+,22-,23-,24-/m0/s1.

What are the key properties of [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

[(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 436.75 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10410780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).