dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate

C17H28O5Si — CID 10854670

IUPACdimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O5Si/c1-17(2,3)23(6,7)22-13-11-9-8-10-12(13)14(15(18)20-4)16(19)21-5/h8-14H,1-7H3/t12-,13-/m1/s1
InChIKeyRFYMWUKUOFTLBO-CHWSQXEVSA-N
MW340.49 g/mol
LogP3.08
Rot. Bonds5

About dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate

dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate (PubChem CID 10854670) has the molecular formula C17H28O5Si and a molecular weight of 340.49 g/mol. Its IUPAC name is dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate
PubChem CID10854670
Molecular FormulaC17H28O5Si
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Namedimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O5Si/c1-17(2,3)23(6,7)22-13-11-9-8-10-12(13)14(15(18)20-4)16(19)21-5/h8-14H,1-7H3/t12-,13-/m1/s1
InChIKeyRFYMWUKUOFTLBO-CHWSQXEVSA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 3-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
CID 22467099
sodium (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23706001
sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23707403
sodium (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58681993
sodium (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58681996
(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid
CID 58681998
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid
CID 90939546
diethyl (1R,2S)-3-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
CID 10757668
dimethyl 2-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenepent-3-enyl]propanedioate
CID 10893267
Diethyl 2-[3-(trimethylsilyl)-2,4-cyclohexadien-1-yl]malonate
CID 13271368
diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate
CID 13271371
(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 15891464

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate (CID 10854670) is dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CC=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate?
The InChIKey is RFYMWUKUOFTLBO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H28O5Si/c1-17(2,3)23(6,7)22-13-11-9-8-10-12(13)14(15(18)20-4)16(19)21-5/h8-14H,1-7H3/t12-,13-/m1/s1.
What are the key properties of dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate?
dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate has a molecular weight of 340.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-yl]propanedioate is sourced from PubChem (CID 10854670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).