methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate

C18H28O6Si — CID 10316965

IUPACmethyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate
SMILESC=C(O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)OC)=C1)C(=O)OC
InChIInChI=1S/C18H28O6Si/c1-12(16(19)21-5)23-13-9-10-15(14(11-13)17(20)22-6)24-25(7,8)18(2,3)4/h9-11,13,15H,1H2,2-8H3/t13-,15-/m0/s1
InChIKeyGAIDCMLWVSQDBK-ZFWWWQNUSA-N
MW368.50 g/mol
LogP3.12
Rot. Bonds6

About methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate

methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 10316965) has the molecular formula C18H28O6Si and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate
PubChem CID10316965
Molecular FormulaC18H28O6Si
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate
SMILESC=C(O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)OC)=C1)C(=O)OC
InChIInChI=1S/C18H28O6Si/c1-12(16(19)21-5)23-13-9-10-15(14(11-13)17(20)22-6)24-25(7,8)18(2,3)4/h9-11,13,15H,1H2,2-8H3/t13-,15-/m0/s1
InChIKeyGAIDCMLWVSQDBK-ZFWWWQNUSA-N
XLogP3.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Trimethylsilyloxy)cyclohexa-1,4-diene-1,2-dicarboxylic acid dimethyl ester
CID 12405273
Diethyl 3,4-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093065
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
[Tert-butyl(dimethyl)silyl] 3-(3-oxoprop-1-enyl)oxirane-2-carboperoxoate
CID 124024334
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134923963
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
CID 146170195
(6S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-2,5-dione
CID 164667839
dimethyl (3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,4-diene-1,2-dicarboxylate
CID 21668237
ethyl (3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 59445851
(7Z,13Z)-3-tri(propan-2-yl)silyloxy-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 142724535
Diethyl 3,6-Dihydro-2H-pyran-2,5-dicarboxylate
CID 145927243

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of 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) is methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate is C=C(O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)OC)=C1)C(=O)OC.
What is the InChIKey of methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is GAIDCMLWVSQDBK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H28O6Si/c1-12(16(19)21-5)23-13-9-10-15(14(11-13)17(20)22-6)24-25(7,8)18(2,3)4/h9-11,13,15H,1H2,2-8H3/t13-,15-/m0/s1.
What are the key properties of methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate?
methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 10316965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).