methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate

C20H38O4Si2 — CID 11269542

IUPACmethyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si2/c1-19(2,3)25(8,9)23-16-14-12-13-15(18(21)22-7)17(16)24-26(10,11)20(4,5)6/h12-14,16-17H,1-11H3/t16-,17-/m0/s1
InChIKeyVWVBGTHBGXNPCR-IRXDYDNUSA-N
MW398.69 g/mol
LogP5.44
Rot. Bonds5

About methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate

methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 11269542) has the molecular formula C20H38O4Si2 and a molecular weight of 398.69 g/mol. Its IUPAC name is methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate
PubChem CID11269542
Molecular FormulaC20H38O4Si2
Molecular Weight398.69 g/mol
Exact Mass398.23
IUPAC Namemethyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si2/c1-19(2,3)25(8,9)23-16-14-12-13-15(18(21)22-7)17(16)24-26(10,11)20(4,5)6/h12-14,16-17H,1-11H3/t16-,17-/m0/s1
InChIKeyVWVBGTHBGXNPCR-IRXDYDNUSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
CID 166441855
Methyl 5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 13990579
dimethyl (3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,4-diene-1,2-dicarboxylate
CID 21668237
(4S,5S,7S,E)-Ethyl 4,5,7-tris(tert-butyldimethylsilyloxy)-2-methyloct-2-enoate
CID 11353660
ethyl (2E,4E,6E,8E,10E,12R,13R,15R)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 89570851
ethyl (2E,4E,6E,8E,10E,12S,13S,15R)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 89570927
(2E,4E,6E,8E,10E)-(12S,13S,15S)-Ethyl-12,13,15-tris(tert-butyldimethylsilyloxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 89570938
Methyl 3-[2-[[4-[di(cyclohexa-2,4-dien-1-yl)-[dimethyl-[2-[methyl-[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxysilyl]ethyl]silyl]oxysilyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]ethyl-methylsilyl]oxy-2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 123334977
(2E,4E,6E,8E,10E,12S,13S,15S)-Isopropyl 12,13,15-tris(tert-butyldimethylsilyloxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 131741562
ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
CID 140658612
ethyl (E,4R,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
CID 140658625
methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 155618864

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate (CID 11269542) is methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is VWVBGTHBGXNPCR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H38O4Si2/c1-19(2,3)25(8,9)23-16-14-12-13-15(18(21)22-7)17(16)24-26(10,11)20(4,5)6/h12-14,16-17H,1-11H3/t16-,17-/m0/s1.
What are the key properties of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate?
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 398.69 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 11269542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).