methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate

C18H32O3Si — CID 102326087

IUPACmethyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
SMILESCOC(=O)CC1=CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](C1)C2(C)C
InChIInChI=1S/C18H32O3Si/c1-16(2,3)22(7,8)21-18-10-9-13(12-15(19)20-6)11-14(18)17(18,4)5/h9,14H,10-12H2,1-8H3/t14-,18+/m1/s1
InChIKeyRGEXETMERDIHMB-KDOFPFPSSA-N
MW324.54 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate

methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate (PubChem CID 102326087) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
PubChem CID102326087
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Namemethyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
SMILESCOC(=O)CC1=CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](C1)C2(C)C
InChIInChI=1S/C18H32O3Si/c1-16(2,3)22(7,8)21-18-10-9-13(12-15(19)20-6)11-14(18)17(18,4)5/h9,14H,10-12H2,1-8H3/t14-,18+/m1/s1
InChIKeyRGEXETMERDIHMB-KDOFPFPSSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.69
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

Methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
CID 101142473
2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde
CID 134858433
methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 134889372
methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate
CID 134919163
Ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
CID 53304458
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-methylpropanoate
CID 10425685
Ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-methylpropanoate
CID 10782411
(3AS,3A1R,3B1R,5R)-5-(2-(Tert-butyldimethylsilyloxy)ethyl)-3A-methyl-3,3A,3B1,5,6,7-hexahydro-2H-inden-4(3A1H)-one
CID 10903778
methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate
CID 46187895
methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 53475147
methyl (1S,2S)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 53475148
methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 53475417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
The IUPAC name of methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate (CID 102326087) is methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate.
What is the SMILES notation for methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
The canonical SMILES for methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate is COC(=O)CC1=CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](C1)C2(C)C.
What is the InChIKey of methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
The InChIKey is RGEXETMERDIHMB-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-16(2,3)22(7,8)21-18-10-9-13(12-15(19)20-6)11-14(18)17(18,4)5/h9,14H,10-12H2,1-8H3/t14-,18+/m1/s1.
What are the key properties of methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate has a molecular weight of 324.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate is sourced from PubChem (CID 102326087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).