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

C29H52O6Si2 — CID 135005593

IUPAC[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate
SMILESCOC1OC(C)C(OC(=O)C[C@@H](C)c2ccccc2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O6Si2/c1-20(22-17-15-14-16-18-22)19-23(30)33-24-21(2)32-27(31-9)26(35-37(12,13)29(6,7)8)25(24)34-36(10,11)28(3,4)5/h14-18,20-21,24-27H,19H2,1-13H3/t20-,21?,24?,25?,26?,27?/m1/s1
InChIKeyLVRFWVCNSICLTR-HOSHRFNFSA-N
MW552.90 g/mol
LogP7.26
Rot. Bonds9

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

[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate (PubChem CID 135005593) has the molecular formula C29H52O6Si2 and a molecular weight of 552.90 g/mol. Its IUPAC name is [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate
PubChem CID135005593
Molecular FormulaC29H52O6Si2
Molecular Weight552.90 g/mol
Exact Mass552.33
IUPAC Name[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate
SMILESCOC1OC(C)C(OC(=O)C[C@@H](C)c2ccccc2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O6Si2/c1-20(22-17-15-14-16-18-22)19-23(30)33-24-21(2)32-27(31-9)26(35-37(12,13)29(6,7)8)25(24)34-36(10,11)28(3,4)5/h14-18,20-21,24-27H,19H2,1-13H3/t20-,21?,24?,25?,26?,27?/m1/s1
InChIKeyLVRFWVCNSICLTR-HOSHRFNFSA-N
XLogP7.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 57.26
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] (3R)-3-phenylbutanoate?
The IUPAC name of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate (CID 135005593) is [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate?
The canonical SMILES for [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate is COC1OC(C)C(OC(=O)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] (3R)-3-phenylbutanoate?
The InChIKey is LVRFWVCNSICLTR-HOSHRFNFSA-N. The full InChI is InChI=1S/C29H52O6Si2/c1-20(22-17-15-14-16-18-22)19-23(30)33-24-21(2)32-27(31-9)26(35-37(12,13)29(6,7)8)25(24)34-36(10,11)28(3,4)5/h14-18,20-21,24-27H,19H2,1-13H3/t20-,21?,24?,25?,26?,27?/m1/s1.
What are the key properties of [4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate?
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-phenylbutanoate has a molecular weight of 552.90 g/mol, XLogP of 7.26, 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] (3R)-3-phenylbutanoate is sourced from PubChem (CID 135005593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).