[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate

C27H56O6Si2 — CID 135000137

About [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate

[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate (PubChem CID 135000137) has the molecular formula C27H56O6Si2 and a molecular weight of 532.91 g/mol. Its IUPAC name is [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate
• PubChem CID: 135000137
• Molecular Formula: C27H56O6Si2
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.36
• IUPAC Name: [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate
• SMILES: COC1OC(C)C(OC(=O)C[C@H](C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H56O6Si2/c1-18(25(3,4)5)17-20(28)31-21-19(2)30-24(29-12)23(33-35(15,16)27(9,10)11)22(21)32-34(13,14)26(6,7)8/h18-19,21-24H,17H2,1-16H3/t18-,19?,21?,22?,23?,24?/m0/s1
• InChIKey: RGBCCCFVJSEKQR-DPSAPUFTSA-N
• XLogP: 7.14
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	7.14
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 [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate?

The IUPAC name of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate (CID 135000137) is [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate.

What is the SMILES notation for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate?

The canonical SMILES for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate is COC1OC(C)C(OC(=O)C[C@H](C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate?

The InChIKey is RGBCCCFVJSEKQR-DPSAPUFTSA-N. The full InChI is InChI=1S/C27H56O6Si2/c1-18(25(3,4)5)17-20(28)31-21-19(2)30-24(29-12)23(33-35(15,16)27(9,10)11)22(21)32-34(13,14)26(6,7)8/h18-19,21-24H,17H2,1-16H3/t18-,19?,21?,22?,23?,24?/m0/s1.

What are the key properties of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate?

[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate has a molecular weight of 532.91 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate is sourced from PubChem (CID 135000137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).