(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol

C27H50O3Si2 — CID 100993419

About (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol

(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol (PubChem CID 100993419) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol
• PubChem CID: 100993419
• Molecular Formula: C27H50O3Si2
• Molecular Weight: 478.87 g/mol
• Exact Mass: 478.33
• IUPAC Name: (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol
• SMILES: CC(C)(C#CC[C@](C)(O)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H50O3Si2/c1-24(2,3)32(11,12)30-25(4,5)18-14-20-27(7,28)23-17-16-21-22(29-31(8,9)10)15-13-19-26(21,23)6/h17,21-22,28H,13,15-16,19-20H2,1-12H3/t21-,22-,26-,27-/m0/s1
• InChIKey: ARQJMKCEVKPDTC-XQVMISGQSA-N
• XLogP: 7.29
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.87
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol?

The IUPAC name of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol (CID 100993419) is (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol.

What is the SMILES notation for (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol?

The canonical SMILES for (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol is CC(C)(C#CC[C@](C)(O)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol?

The InChIKey is ARQJMKCEVKPDTC-XQVMISGQSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-24(2,3)32(11,12)30-25(4,5)18-14-20-27(7,28)23-17-16-21-22(29-31(8,9)10)15-13-19-26(21,23)6/h17,21-22,28H,13,15-16,19-20H2,1-12H3/t21-,22-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol?

(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol has a molecular weight of 478.87 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-4-yn-2-ol is sourced from PubChem (CID 100993419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).