methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate

C16H26O5Si — CID 146170195

IUPACmethyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C=CC=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O5Si/c1-12(17)20-16(14(18)19-5)11-9-8-10-13(16)21-22(6,7)15(2,3)4/h8-11,13H,1-7H3/t13-,16+/m1/s1
InChIKeyIWFBEDZHAZJNDS-CJNGLKHVSA-N
MW326.47 g/mol
LogP2.98
Rot. Bonds4

About methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate

methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 146170195) has the molecular formula C16H26O5Si and a molecular weight of 326.47 g/mol. Its IUPAC name is methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
PubChem CID146170195
Molecular FormulaC16H26O5Si
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Namemethyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C=CC=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O5Si/c1-12(17)20-16(14(18)19-5)11-9-8-10-13(16)21-22(6,7)15(2,3)4/h8-11,13H,1-7H3/t13-,16+/m1/s1
InChIKeyIWFBEDZHAZJNDS-CJNGLKHVSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-trimethylsilyloxy-2,5-dihydropyran-6,6-dicarboxylate
CID 12809656
Diethyl 3,4-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093065
ethyl (2S,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 44463142
methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 101805683
ethyl (2S,3S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 102523565
methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-5-carboxylate
CID 135029959
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-6-methyl-, diethyl ester
CID 565728
methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate
CID 130399512
Cyclohexa-1,5-dien-1-ylmethyl 2-ethyl-5,5-dimethyl-1,4-dioxane-2-carboxylate
CID 145681028
Methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 175917440
methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate
CID 10316965
methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
CID 11256754

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate (CID 146170195) is methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@]1(OC(C)=O)C=CC=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is IWFBEDZHAZJNDS-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26O5Si/c1-12(17)20-16(14(18)19-5)11-9-8-10-13(16)21-22(6,7)15(2,3)4/h8-11,13H,1-7H3/t13-,16+/m1/s1.
What are the key properties of methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate?
methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 326.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 146170195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).