[(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C39H70O6Si2 — CID 10484787

About [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10484787) has the molecular formula C39H70O6Si2 and a molecular weight of 691.15 g/mol. Its IUPAC name is [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 10484787
• Molecular Formula: C39H70O6Si2
• Molecular Weight: 691.15 g/mol
• Exact Mass: 690.47
• IUPAC Name: [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O[C@@H]1[C@H]2C(=C[C@H](C)[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
• InChI: InChI=1S/C39H70O6Si2/c1-17-39(11,12)36(41)43-35-33(27(4)44-46(13,14)37(5,6)7)26(3)22-28-19-18-25(2)31(34(28)35)21-20-29-23-30(24-32(40)42-29)45-47(15,16)38(8,9)10/h18-19,22,25-27,29-31,33-35H,17,20-21,23-24H2,1-16H3/t25-,26-,27-,29+,30+,31-,33-,34-,35-/m0/s1
• InChIKey: BLTFVTBUMNIHEA-NUSLSQOZSA-N
• XLogP: 10.25
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.15
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10484787) is [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1[C@H]2C(=C[C@H](C)[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.

What is the InChIKey of [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is BLTFVTBUMNIHEA-NUSLSQOZSA-N. The full InChI is InChI=1S/C39H70O6Si2/c1-17-39(11,12)36(41)43-35-33(27(4)44-46(13,14)37(5,6)7)26(3)22-28-19-18-25(2)31(34(28)35)21-20-29-23-30(24-32(40)42-29)45-47(15,16)38(8,9)10/h18-19,22,25-27,29-31,33-35H,17,20-21,23-24H2,1-16H3/t25-,26-,27-,29+,30+,31-,33-,34-,35-/m0/s1.

What are the key properties of [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 691.15 g/mol, XLogP of 10.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10484787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).