(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one

C29H39FO6Si — CID 138965394

About (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one

(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one (PubChem CID 138965394) has the molecular formula C29H39FO6Si and a molecular weight of 530.71 g/mol. Its IUPAC name is (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one.

Molecular Properties

• Compound Name: (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one
• PubChem CID: 138965394
• Molecular Formula: C29H39FO6Si
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.25
• IUPAC Name: (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one
• SMILES: COc1cc(F)c([C@H](C(=O)c2ccc3c(c2)C=CC(C)(C)O3)[C@H](O)CO[Si](C)(C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C29H39FO6Si/c1-28(2,3)37(8,9)35-17-22(31)26(20-15-24(33-6)25(34-7)16-21(20)30)27(32)19-10-11-23-18(14-19)12-13-29(4,5)36-23/h10-16,22,26,31H,17H2,1-9H3/t22-,26+/m1/s1
• InChIKey: QHYRFJVMRCJGPK-GJZUVCINSA-N
• XLogP: 6.38
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.38
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 (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one?

The IUPAC name of (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one (CID 138965394) is (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one.

What is the SMILES notation for (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one?

The canonical SMILES for (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one is COc1cc(F)c([C@H](C(=O)c2ccc3c(c2)C=CC(C)(C)O3)[C@H](O)CO[Si](C)(C)C(C)(C)C)cc1OC.

What is the InChIKey of (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one?

The InChIKey is QHYRFJVMRCJGPK-GJZUVCINSA-N. The full InChI is InChI=1S/C29H39FO6Si/c1-28(2,3)37(8,9)35-17-22(31)26(20-15-24(33-6)25(34-7)16-21(20)30)27(32)19-10-11-23-18(14-19)12-13-29(4,5)36-23/h10-16,22,26,31H,17H2,1-9H3/t22-,26+/m1/s1.

What are the key properties of (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one?

(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one has a molecular weight of 530.71 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylchromen-6-yl)-2-(2-fluoro-4,5-dimethoxyphenyl)-3-hydroxybutan-1-one is sourced from PubChem (CID 138965394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).