methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate

C22H38O4Si — CID 24755703

IUPACmethyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H]2C[C@](C)(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]2(C)CC[C@@H]12
InChIInChI=1S/C22H38O4Si/c1-20(2,3)27(7,8)26-13-21(4)11-14-16(12-21)22(5)10-9-15(22)17(18(14)23)19(24)25-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17?,21+,22+/m1/s1
InChIKeyDMLQWCORKBIXKZ-ZCXPVDFGSA-N
MW394.63 g/mol
LogP4.83
Rot. Bonds4

About methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate

methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate (PubChem CID 24755703) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
PubChem CID24755703
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Namemethyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H]2C[C@](C)(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]2(C)CC[C@@H]12
InChIInChI=1S/C22H38O4Si/c1-20(2,3)27(7,8)26-13-21(4)11-14-16(12-21)22(5)10-9-15(22)17(18(14)23)19(24)25-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17?,21+,22+/m1/s1
InChIKeyDMLQWCORKBIXKZ-ZCXPVDFGSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
CID 162372938
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CID 98538878
methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67926893
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidin-2-one
CID 153401151
methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11694918
(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10716931
methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
CID 139700390
cis-methyl (1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate
CID 140907186
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylpyrrolidin-2-one
CID 153401170
ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate
CID 102121639

Frequently Asked Questions

What is the IUPAC name of methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate?
The IUPAC name of methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate (CID 24755703) is methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate.
What is the SMILES notation for methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate?
The canonical SMILES for methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate is COC(=O)C1C(=O)[C@@H]2C[C@](C)(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]2(C)CC[C@@H]12.
What is the InChIKey of methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate?
The InChIKey is DMLQWCORKBIXKZ-ZCXPVDFGSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-20(2,3)27(7,8)26-13-21(4)11-14-16(12-21)22(5)10-9-15(22)17(18(14)23)19(24)25-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17?,21+,22+/m1/s1.
What are the key properties of methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate?
methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate is sourced from PubChem (CID 24755703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).