dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate

C13H24O6Si — CID 101417173

IUPACdimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1CO[C@@H](C(=O)OC)CCC1O[Si](C)(C)C
InChIInChI=1S/C13H24O6Si/c1-16-12(14)9-8-18-11(13(15)17-2)7-6-10(9)19-20(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10?,11+/m0/s1
InChIKeyABLDNBBDGRBKKF-KHUXNXPUSA-N
MW304.42 g/mol
LogP1.35
Rot. Bonds4

About dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate

dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate (PubChem CID 101417173) has the molecular formula C13H24O6Si and a molecular weight of 304.42 g/mol. Its IUPAC name is dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate
PubChem CID101417173
Molecular FormulaC13H24O6Si
Molecular Weight304.42 g/mol
Exact Mass304.13
IUPAC Namedimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1CO[C@@H](C(=O)OC)CCC1O[Si](C)(C)C
InChIInChI=1S/C13H24O6Si/c1-16-12(14)9-8-18-11(13(15)17-2)7-6-10(9)19-20(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10?,11+/m0/s1
InChIKeyABLDNBBDGRBKKF-KHUXNXPUSA-N
XLogP1.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
CID 25170444
dimethyl (2R,6S)-5-hydroxyoxepane-2,6-dicarboxylate
CID 101417171
methyl (2S,3S,4R,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 10027982
methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 89198256
[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate
CID 10936005
methyl (2R,5S)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxolane-2-carboxylate
CID 11458581
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-one
CID 11725208
dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate
CID 11984039
(1R,4S,6R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 177551777

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate (CID 101417173) is dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate is COC(=O)[C@H]1CO[C@@H](C(=O)OC)CCC1O[Si](C)(C)C.
What is the InChIKey of dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate?
The InChIKey is ABLDNBBDGRBKKF-KHUXNXPUSA-N. The full InChI is InChI=1S/C13H24O6Si/c1-16-12(14)9-8-18-11(13(15)17-2)7-6-10(9)19-20(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10?,11+/m0/s1.
What are the key properties of dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate?
dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate has a molecular weight of 304.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate is sourced from PubChem (CID 101417173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).