sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate

C17H29NaO5Si — CID 23707403

IUPACsodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C17H30O5Si.Na/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,13(18)19)17(12,5)14(20)21-6;/h9-10,12H,11H2,1-8H3,(H,18,19);/q;+1/p-1/t12-,16-,17+;/m1./s1
InChIKeyVSCLDYMRGYXDNF-UHPHOWLLSA-M
MW364.49 g/mol
LogP-0.72
Rot. Bonds4

About sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate

sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 23707403) has the molecular formula C17H29NaO5Si and a molecular weight of 364.49 g/mol. Its IUPAC name is sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namesodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID23707403
Molecular FormulaC17H29NaO5Si
Molecular Weight364.49 g/mol
Exact Mass364.17
IUPAC Namesodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C17H30O5Si.Na/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,13(18)19)17(12,5)14(20)21-6;/h9-10,12H,11H2,1-8H3,(H,18,19);/q;+1/p-1/t12-,16-,17+;/m1./s1
InChIKeyVSCLDYMRGYXDNF-UHPHOWLLSA-M
XLogP-0.72
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
CID 134979923
(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 10286407
(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 10308379
(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
CID 11267888
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
(3aS,4R,7aS)-4-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 53681580
(3aS,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681976
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 58681977
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 58681978
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 58681992
sodium (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58681993

Frequently Asked Questions

What is the IUPAC name of sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate (CID 23707403) is sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is VSCLDYMRGYXDNF-UHPHOWLLSA-M. The full InChI is InChI=1S/C17H30O5Si.Na/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,13(18)19)17(12,5)14(20)21-6;/h9-10,12H,11H2,1-8H3,(H,18,19);/q;+1/p-1/t12-,16-,17+;/m1./s1.
What are the key properties of sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate?
sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of -0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 23707403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).