butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate

C19H36O4Si — CID 10937200

IUPACbutyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCCCOC(=O)[C@]12C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)O2
InChIInChI=1S/C19H36O4Si/c1-9-10-11-21-16(20)19-12-14(19)15(13-18(5,6)23-19)22-24(7,8)17(2,3)4/h14-15H,9-13H2,1-8H3/t14-,15-,19-/m0/s1
InChIKeyDOXZZTRHFZCMPU-DOXZYTNZSA-N
MW356.58 g/mol
LogP4.68
Rot. Bonds6

About butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate

butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 10937200) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namebutyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID10937200
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Namebutyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCCCOC(=O)[C@]12C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)O2
InChIInChI=1S/C19H36O4Si/c1-9-10-11-21-16(20)19-12-14(19)15(13-18(5,6)23-19)22-24(7,8)17(2,3)4/h14-15H,9-13H2,1-8H3/t14-,15-,19-/m0/s1
InChIKeyDOXZZTRHFZCMPU-DOXZYTNZSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
CID 11733359
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate
CID 134969622
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135068618
(1R,3S,8R,11S,13R,15S,16R,18S)-15-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-6-one
CID 11212852
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-one
CID 11725208

Frequently Asked Questions

What is the IUPAC name of butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate (CID 10937200) is butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate is CCCCOC(=O)[C@]12C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)O2.
What is the InChIKey of butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is DOXZZTRHFZCMPU-DOXZYTNZSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-9-10-11-21-16(20)19-12-14(19)15(13-18(5,6)23-19)22-24(7,8)17(2,3)4/h14-15H,9-13H2,1-8H3/t14-,15-,19-/m0/s1.
What are the key properties of butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate?
butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 356.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 10937200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).