methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate

C17H32O3Si — CID 58681978

IUPACmethyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C17H32O3Si/c1-15(2,3)21(8,9)20-13-11-10-12-17(6,14(18)19-7)16(13,4)5/h10-11,13H,12H2,1-9H3/t13-,17+/m0/s1
InChIKeyIRMKFDJQBFWDBW-SUMWQHHRSA-N
MW312.53 g/mol
LogP4.54
Rot. Bonds3

About methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate (PubChem CID 58681978) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
PubChem CID58681978
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Namemethyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C17H32O3Si/c1-15(2,3)21(8,9)20-13-11-10-12-17(6,14(18)19-7)16(13,4)5/h10-11,13H,12H2,1-9H3/t13-,17+/m0/s1
InChIKeyIRMKFDJQBFWDBW-SUMWQHHRSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl (Z,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-enoate
CID 154722300
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 11109321
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 15921989
ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate
CID 134865245
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983703
(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 135015935
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
CID 135082717
(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
sodium (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23706001

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate (CID 58681978) is methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(C)CC=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is IRMKFDJQBFWDBW-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-15(2,3)21(8,9)20-13-11-10-12-17(6,14(18)19-7)16(13,4)5/h10-11,13H,12H2,1-9H3/t13-,17+/m0/s1.
What are the key properties of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 312.53 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58681978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).