dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate

C21H36O6Si — CID 11418499

IUPACdimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate
SMILESC=CCCC1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C21H36O6Si/c1-9-10-11-14-15(22)12-13-16(27-28(7,8)21(2,3)4)18(20(24)26-6)17(14)19(23)25-5/h9,14,16-18H,1,10-13H2,2-8H3/t14?,16-,17-,18-/m0/s1
InChIKeyACZQFXWDFLZCDQ-ZWBPCXSVSA-N
MW412.60 g/mol
LogP3.90
Rot. Bonds7

About dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate

dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate (PubChem CID 11418499) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate
PubChem CID11418499
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Namedimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate
SMILESC=CCCC1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C21H36O6Si/c1-9-10-11-14-15(22)12-13-16(27-28(7,8)21(2,3)4)18(20(24)26-6)17(14)19(23)25-5/h9,14,16-18H,1,10-13H2,2-8H3/t14?,16-,17-,18-/m0/s1
InChIKeyACZQFXWDFLZCDQ-ZWBPCXSVSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate (CID 11418499) is dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate is C=CCCC1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate?
The InChIKey is ACZQFXWDFLZCDQ-ZWBPCXSVSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-9-10-11-14-15(22)12-13-16(27-28(7,8)21(2,3)4)18(20(24)26-6)17(14)19(23)25-5/h9,14,16-18H,1,10-13H2,2-8H3/t14?,16-,17-,18-/m0/s1.
What are the key properties of dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate?
dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate has a molecular weight of 412.60 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-4-oxocycloheptane-1,2-dicarboxylate is sourced from PubChem (CID 11418499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).