3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol

C34H52O4Si — CID 11555801

About 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol

3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol (PubChem CID 11555801) has the molecular formula C34H52O4Si and a molecular weight of 552.87 g/mol. Its IUPAC name is 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol
• PubChem CID: 11555801
• Molecular Formula: C34H52O4Si
• Molecular Weight: 552.87 g/mol
• Exact Mass: 552.36
• IUPAC Name: 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol
• SMILES: C[C@@H](CC[C@@H]1CCC[C@]2(CC[C@H](C)[C@@H](CCCO)O2)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H52O4Si/c1-27(20-21-29-14-12-23-34(37-29)24-22-28(2)32(38-34)19-13-25-35)26-36-39(33(3,4)5,30-15-8-6-9-16-30)31-17-10-7-11-18-31/h6-11,15-18,27-29,32,35H,12-14,19-26H2,1-5H3/t27-,28-,29-,32+,34-/m0/s1
• InChIKey: MLBSPGINGMJGAZ-RHVKXBSESA-N
• XLogP: 6.83
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.87
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol?

The IUPAC name of 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol (CID 11555801) is 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol.

What is the SMILES notation for 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol?

The canonical SMILES for 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol is C[C@@H](CC[C@@H]1CCC[C@]2(CC[C@H](C)[C@@H](CCCO)O2)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol?

The InChIKey is MLBSPGINGMJGAZ-RHVKXBSESA-N. The full InChI is InChI=1S/C34H52O4Si/c1-27(20-21-29-14-12-23-34(37-29)24-22-28(2)32(38-34)19-13-25-35)26-36-39(33(3,4)5,30-15-8-6-9-16-30)31-17-10-7-11-18-31/h6-11,15-18,27-29,32,35H,12-14,19-26H2,1-5H3/t27-,28-,29-,32+,34-/m0/s1.

What are the key properties of 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol?

3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol has a molecular weight of 552.87 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol is sourced from PubChem (CID 11555801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).