methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C20H33FO5Si — CID 11025779

IUPACmethyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1F
InChIInChI=1S/C20H33FO5Si/c1-19(2,3)27(5,6)26-17-15(21)13(18(22)23-4)12-14-16(17)25-20(24-14)10-8-7-9-11-20/h12,14-17H,7-11H2,1-6H3/t14-,15+,16-,17-/m1/s1
InChIKeyWQUUHEOTEDCYEL-YYIAUSFCSA-N
MW400.56 g/mol
LogP4.27
Rot. Bonds3

About methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 11025779) has the molecular formula C20H33FO5Si and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID11025779
Molecular FormulaC20H33FO5Si
Molecular Weight400.56 g/mol
Exact Mass400.21
IUPAC Namemethyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1F
InChIInChI=1S/C20H33FO5Si/c1-19(2,3)27(5,6)26-17-15(21)13(18(22)23-4)12-14-16(17)25-20(24-14)10-8-7-9-11-20/h12,14-17H,7-11H2,1-6H3/t14-,15+,16-,17-/m1/s1
InChIKeyWQUUHEOTEDCYEL-YYIAUSFCSA-N
XLogP4.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Related Compounds

Sydowether
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CID 139085651
6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid
CID 19810483
methyl 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 53916874
methyl (3aR,6S,7S,7aR)-7-acetyloxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 60027118
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
methyl (3aS,7R,7aR)-7-(methoxymethoxy)spiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 12158790
methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
CID 16756915
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
Methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 14446706

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 11025779) is methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1F.
What is the InChIKey of methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is WQUUHEOTEDCYEL-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H33FO5Si/c1-19(2,3)27(5,6)26-17-15(21)13(18(22)23-4)12-14-16(17)25-20(24-14)10-8-7-9-11-20/h12,14-17H,7-11H2,1-6H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 11025779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).