methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate

C20H28F2O9 — CID 159253524

IUPACmethyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)OC.COC(=O)C1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O
InChIInChI=1S/C12H17FO5.C8H11FO4/c1-3-4-8(15)18-7-5-6(14)9-10(7)12(9,13)11(16)17-2;1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h6-7,9-10,14H,3-5H2,1-2H3;3-6,10-11H,2H2,1H3/t6-,7+,9+,10-,12+;3-,4+,5+,6-,8?/m0./s1
InChIKeyKVPHPNHRQCMRMS-NXOMYTBUSA-N
MW450.43 g/mol
LogP-0.17
Rot. Bonds5

About methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 159253524) has the molecular formula C20H28F2O9 and a molecular weight of 450.43 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID159253524
Molecular FormulaC20H28F2O9
Molecular Weight450.43 g/mol
Exact Mass450.17
IUPAC Namemethyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)OC.COC(=O)C1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O
InChIInChI=1S/C12H17FO5.C8H11FO4/c1-3-4-8(15)18-7-5-6(14)9-10(7)12(9,13)11(16)17-2;1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h6-7,9-10,14H,3-5H2,1-2H3;3-6,10-11H,2H2,1H3/t6-,7+,9+,10-,12+;3-,4+,5+,6-,8?/m0./s1
InChIKeyKVPHPNHRQCMRMS-NXOMYTBUSA-N
XLogP-0.17
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4S,5S,6R)-2-benzoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 160790523
methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate
CID 90831234
[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate
CID 14290500
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
CID 160523726
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
CID 10587673
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate
CID 134474597
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate (CID 159253524) is methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate is CCCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)OC.COC(=O)C1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O.
What is the InChIKey of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is KVPHPNHRQCMRMS-NXOMYTBUSA-N. The full InChI is InChI=1S/C12H17FO5.C8H11FO4/c1-3-4-8(15)18-7-5-6(14)9-10(7)12(9,13)11(16)17-2;1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h6-7,9-10,14H,3-5H2,1-2H3;3-6,10-11H,2H2,1H3/t6-,7+,9+,10-,12+;3-,4+,5+,6-,8?/m0./s1.
What are the key properties of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 450.43 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 159253524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).