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

C18H30O6Si — CID 11360718

IUPACdimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate
SMILESC=C1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H30O6Si/c1-11-12(19)9-10-13(24-25(7,8)18(2,3)4)15(17(21)23-6)14(11)16(20)22-5/h13-15H,1,9-10H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyGXQQIMSUPYFALV-KKUMJFAQSA-N
MW370.52 g/mol
LogP2.87
Rot. Bonds4

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

dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate (PubChem CID 11360718) has the molecular formula C18H30O6Si and a molecular weight of 370.52 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate
PubChem CID11360718
Molecular FormulaC18H30O6Si
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Namedimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate
SMILESC=C1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H30O6Si/c1-11-12(19)9-10-13(24-25(7,8)18(2,3)4)15(17(21)23-6)14(11)16(20)22-5/h13-15H,1,9-10H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyGXQQIMSUPYFALV-KKUMJFAQSA-N
XLogP2.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate (CID 11360718) is dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate is C=C1C(=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,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate?
The InChIKey is GXQQIMSUPYFALV-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H30O6Si/c1-11-12(19)9-10-13(24-25(7,8)18(2,3)4)15(17(21)23-6)14(11)16(20)22-5/h13-15H,1,9-10H2,2-8H3/t13-,14-,15-/m0/s1.
What are the key properties of dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate?
dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate has a molecular weight of 370.52 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-4-oxocycloheptane-1,2-dicarboxylate is sourced from PubChem (CID 11360718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).