2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate

C19H32O7Si — CID 58681977

IUPAC2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)OC(=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)OC
InChIInChI=1S/C19H32O7Si/c1-17(2,3)27(8,9)26-13-11-10-12-18(4,14(20)23-6)19(13,5)15(21)25-16(22)24-7/h10-11,13H,12H2,1-9H3/t13-,18+,19-/m0/s1
InChIKeyLJAQSLKGANDZPI-BKTGTZMESA-N
MW400.54 g/mol
LogP3.83
Rot. Bonds4

About 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate

2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 58681977) has the molecular formula C19H32O7Si and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID58681977
Molecular FormulaC19H32O7Si
Molecular Weight400.54 g/mol
Exact Mass400.19
IUPAC Name2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)OC(=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)OC
InChIInChI=1S/C19H32O7Si/c1-17(2,3)27(8,9)26-13-11-10-12-18(4,14(20)23-6)19(13,5)15(21)25-16(22)24-7/h10-11,13H,12H2,1-9H3/t13-,18+,19-/m0/s1
InChIKeyLJAQSLKGANDZPI-BKTGTZMESA-N
XLogP3.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23707403
(3aS,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681976
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
(1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
CID 58681994
sodium (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58681996

Frequently Asked Questions

What is the IUPAC name of 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 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) is 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)OC(=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)OC.
What is the InChIKey of 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LJAQSLKGANDZPI-BKTGTZMESA-N. The full InChI is InChI=1S/C19H32O7Si/c1-17(2,3)27(8,9)26-13-11-10-12-18(4,14(20)23-6)19(13,5)15(21)25-16(22)24-7/h10-11,13H,12H2,1-9H3/t13-,18+,19-/m0/s1.
What are the key properties of 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate?
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 400.54 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 58681977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).