[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate

C15H28O5Si — CID 10936005

IUPAC[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)O[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O5Si/c1-10-13(20-21(6,7)15(3,4)5)8-12(19-11(2)16)9-14(17)18-10/h10,12-13H,8-9H2,1-7H3/t10-,12-,13-/m1/s1
InChIKeyPXUAUGFJKSXNSJ-RAIGVLPGSA-N
MW316.47 g/mol
LogP3.03
Rot. Bonds3

About [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate

[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate (PubChem CID 10936005) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate
PubChem CID10936005
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)O[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O5Si/c1-10-13(20-21(6,7)15(3,4)5)8-12(19-11(2)16)9-14(17)18-10/h10,12-13H,8-9H2,1-7H3/t10-,12-,13-/m1/s1
InChIKeyPXUAUGFJKSXNSJ-RAIGVLPGSA-N
XLogP3.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate
CID 102361535
(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxyoxan-2-one
CID 145945199
Dimethyl 3-trimethylsiloxy-heptanedioate
CID 552608
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(1-methoxyethyl)oxan-2-one
CID 58361810
(5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]oxolan-2-one
CID 58570960
Methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
methyl 3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]propanoate
CID 10566311
methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate
CID 11124340
(4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-one
CID 11226143
ethyl 2-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]acetate
CID 11487175
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 23241626

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate?
The IUPAC name of [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate (CID 10936005) is [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate?
The canonical SMILES for [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate is CC(=O)O[C@H]1CC(=O)O[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate?
The InChIKey is PXUAUGFJKSXNSJ-RAIGVLPGSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-10-13(20-21(6,7)15(3,4)5)8-12(19-11(2)16)9-14(17)18-10/h10,12-13H,8-9H2,1-7H3/t10-,12-,13-/m1/s1.
What are the key properties of [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate?
[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate has a molecular weight of 316.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate is sourced from PubChem (CID 10936005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).