(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one

C32H48O6Si — CID 10602885

About (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one

(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one (PubChem CID 10602885) has the molecular formula C32H48O6Si and a molecular weight of 556.82 g/mol. Its IUPAC name is (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one.

Molecular Properties

• Compound Name: (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
• PubChem CID: 10602885
• Molecular Formula: C32H48O6Si
• Molecular Weight: 556.82 g/mol
• Exact Mass: 556.32
• IUPAC Name: (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
• SMILES: COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)C(=O)C(C)C(O)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
• InChI: InChI=1S/C32H48O6Si/c1-22-26(33)19-27(38-39(8,9)31(2,3)4)32(5,6)30(37-21-24-15-17-25(35-7)18-16-24)29(28(22)34)36-20-23-13-11-10-12-14-23/h10-18,22,26-27,29-30,33H,19-21H2,1-9H3/t22?,26?,27-,29-,30-/m0/s1
• InChIKey: JMLRAFUAUGHJES-SOPLPBQHSA-N
• XLogP: 6.55
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.82
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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 (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one?

The IUPAC name of (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one (CID 10602885) is (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one.

What is the SMILES notation for (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one?

The canonical SMILES for (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)C(=O)C(C)C(O)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1.

What is the InChIKey of (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one?

The InChIKey is JMLRAFUAUGHJES-SOPLPBQHSA-N. The full InChI is InChI=1S/C32H48O6Si/c1-22-26(33)19-27(38-39(8,9)31(2,3)4)32(5,6)30(37-21-24-15-17-25(35-7)18-16-24)29(28(22)34)36-20-23-13-11-10-12-14-23/h10-18,22,26-27,29-30,33H,19-21H2,1-9H3/t22?,26?,27-,29-,30-/m0/s1.

What are the key properties of (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one?

(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one has a molecular weight of 556.82 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one is sourced from PubChem (CID 10602885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).