methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate

C23H40O3Si — CID 99771675

IUPACmethyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O3Si/c1-17-11-10-15-23(5,20(17)21(24)25-6)16-14-18-12-9-13-19(18)26-27(7,8)22(2,3)4/h12,19H,9-11,13-16H2,1-8H3/t19-,23+/m1/s1
InChIKeyIDQQECRJGBNFGJ-XXBNENTESA-N
MW392.66 g/mol
LogP6.56
Rot. Bonds6

About methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate

methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate (PubChem CID 99771675) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate
PubChem CID99771675
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Namemethyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O3Si/c1-17-11-10-15-23(5,20(17)21(24)25-6)16-14-18-12-9-13-19(18)26-27(7,8)22(2,3)4/h12,19H,9-11,13-16H2,1-8H3/t19-,23+/m1/s1
InChIKeyIDQQECRJGBNFGJ-XXBNENTESA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.56
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 (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
[(1R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] methyl carbonate
CID 164671476
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
methyl (6R)-2,6-dimethyl-6-propan-2-ylcyclohexene-1-carboxylate
CID 101374950
methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
CID 68724882
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
CID 102041496
methyl (1S,7R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]non-8-ene-8-carboxylate
CID 102465254
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate (CID 99771675) is methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate is COC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate?
The InChIKey is IDQQECRJGBNFGJ-XXBNENTESA-N. The full InChI is InChI=1S/C23H40O3Si/c1-17-11-10-15-23(5,20(17)21(24)25-6)16-14-18-12-9-13-19(18)26-27(7,8)22(2,3)4/h12,19H,9-11,13-16H2,1-8H3/t19-,23+/m1/s1.
What are the key properties of methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate?
methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate has a molecular weight of 392.66 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]ethyl]-2,6-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 99771675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).