methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate

C25H52O6Si2 — CID 10346035

IUPACmethyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate
SMILESCOC(=O)[C@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@H](C=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O6Si2/c1-17(2)33(18(3)4,19(5)6)31-21(20(7)23(16-26)28-11)15-22(24(27)29-12)30-32(13,14)25(8,9)10/h16-23H,15H2,1-14H3/t20-,21-,22-,23-/m0/s1
InChIKeyISSSVOILUQMVPN-MLCQCVOFSA-N
MW504.86 g/mol
LogP6.35
Rot. Bonds14

About methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate

methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate (PubChem CID 10346035) has the molecular formula C25H52O6Si2 and a molecular weight of 504.86 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate
PubChem CID10346035
Molecular FormulaC25H52O6Si2
Molecular Weight504.86 g/mol
Exact Mass504.33
IUPAC Namemethyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate
SMILESCOC(=O)[C@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@H](C=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O6Si2/c1-17(2)33(18(3)4,19(5)6)31-21(20(7)23(16-26)28-11)15-22(24(27)29-12)30-32(13,14)25(8,9)10/h16-23H,15H2,1-14H3/t20-,21-,22-,23-/m0/s1
InChIKeyISSSVOILUQMVPN-MLCQCVOFSA-N
XLogP6.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate?
The IUPAC name of methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate (CID 10346035) is methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate?
The canonical SMILES for methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate is COC(=O)[C@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@H](C=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate?
The InChIKey is ISSSVOILUQMVPN-MLCQCVOFSA-N. The full InChI is InChI=1S/C25H52O6Si2/c1-17(2)33(18(3)4,19(5)6)31-21(20(7)23(16-26)28-11)15-22(24(27)29-12)30-32(13,14)25(8,9)10/h16-23H,15H2,1-14H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate?
methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate has a molecular weight of 504.86 g/mol, XLogP of 6.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyl-7-oxo-4-tri(propan-2-yl)silyloxyheptanoate is sourced from PubChem (CID 10346035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).