dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate

C18H33NO5Si — CID 10737995

IUPACdimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N(C)C
InChIInChI=1S/C18H33NO5Si/c1-18(2,3)25(8,9)24-12-10-13(16(20)22-6)15(17(21)23-7)14(11-12)19(4)5/h11,13-15H,10H2,1-9H3/t13-,14-,15-/m0/s1
InChIKeyKIMUFSXCAARBNQ-KKUMJFAQSA-N
MW371.55 g/mol
LogP2.80
Rot. Bonds5

About dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 10737995) has the molecular formula C18H33NO5Si and a molecular weight of 371.55 g/mol. Its IUPAC name is dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID10737995
Molecular FormulaC18H33NO5Si
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Namedimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N(C)C
InChIInChI=1S/C18H33NO5Si/c1-18(2,3)25(8,9)24-12-10-13(16(20)22-6)15(17(21)23-7)14(11-12)19(4)5/h11,13-15H,10H2,1-9H3/t13-,14-,15-/m0/s1
InChIKeyKIMUFSXCAARBNQ-KKUMJFAQSA-N
XLogP2.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate (CID 10737995) is dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N(C)C.
What is the InChIKey of dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is KIMUFSXCAARBNQ-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H33NO5Si/c1-18(2,3)25(8,9)24-12-10-13(16(20)22-6)15(17(21)23-7)14(11-12)19(4)5/h11,13-15H,10H2,1-9H3/t13-,14-,15-/m0/s1.
What are the key properties of dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 371.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 10737995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).