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

C30H54O6Si2 — CID 135001305

IUPAC[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate
SMILESCOC1OC(C)C(OC(=O)[C@@H](C)[C@H](C)c2ccccc2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O6Si2/c1-20(23-18-16-15-17-19-23)21(2)27(31)34-24-22(3)33-28(32-10)26(36-38(13,14)30(7,8)9)25(24)35-37(11,12)29(4,5)6/h15-22,24-26,28H,1-14H3/t20-,21-,22?,24?,25?,26?,28?/m0/s1
InChIKeyJKAJOQCICGCBMJ-JVNQNGTOSA-N
MW566.93 g/mol
LogP7.51
Rot. Bonds9

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

[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate (PubChem CID 135001305) has the molecular formula C30H54O6Si2 and a molecular weight of 566.93 g/mol. Its IUPAC name is [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Name[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate
PubChem CID135001305
Molecular FormulaC30H54O6Si2
Molecular Weight566.93 g/mol
Exact Mass566.35
IUPAC Name[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate
SMILESCOC1OC(C)C(OC(=O)[C@@H](C)[C@H](C)c2ccccc2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O6Si2/c1-20(23-18-16-15-17-19-23)21(2)27(31)34-24-22(3)33-28(32-10)26(36-38(13,14)30(7,8)9)25(24)35-37(11,12)29(4,5)6/h15-22,24-26,28H,1-14H3/t20-,21-,22?,24?,25?,26?,28?/m0/s1
InChIKeyJKAJOQCICGCBMJ-JVNQNGTOSA-N
XLogP7.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate?
The IUPAC name of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate (CID 135001305) is [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate.
What is the SMILES notation for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate?
The canonical SMILES for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate is COC1OC(C)C(OC(=O)[C@@H](C)[C@H](C)c2ccccc2)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] (2S,3S)-2-methyl-3-phenylbutanoate?
The InChIKey is JKAJOQCICGCBMJ-JVNQNGTOSA-N. The full InChI is InChI=1S/C30H54O6Si2/c1-20(23-18-16-15-17-19-23)21(2)27(31)34-24-22(3)33-28(32-10)26(36-38(13,14)30(7,8)9)25(24)35-37(11,12)29(4,5)6/h15-22,24-26,28H,1-14H3/t20-,21-,22?,24?,25?,26?,28?/m0/s1.
What are the key properties of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate?
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2-methyl-3-phenylbutanoate has a molecular weight of 566.93 g/mol, XLogP of 7.51, 9 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] (2S,3S)-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 135001305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).