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

C23H26F2O9 — CID 160790523

IUPACmethyl (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
SMILESCOC(=O)C1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O.COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C15H15FO5.C8H11FO4/c1-20-14(19)15(16)11-9(17)7-10(12(11)15)21-13(18)8-5-3-2-4-6-8;1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h2-6,9-12,17H,7H2,1H3;3-6,10-11H,2H2,1H3/t9-,10+,11+,12-,15+;3-,4+,5+,6-,8?/m0./s1
InChIKeySBTRUEBTTQGZRN-NCZPNDKXSA-N
MW484.45 g/mol
LogP0.34
Rot. Bonds4

About 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

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 (PubChem CID 160790523) has the molecular formula C23H26F2O9 and a molecular weight of 484.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID160790523
Molecular FormulaC23H26F2O9
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC Namemethyl (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
SMILESCOC(=O)C1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O.COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C15H15FO5.C8H11FO4/c1-20-14(19)15(16)11-9(17)7-10(12(11)15)21-13(18)8-5-3-2-4-6-8;1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h2-6,9-12,17H,7H2,1H3;3-6,10-11H,2H2,1H3/t9-,10+,11+,12-,15+;3-,4+,5+,6-,8?/m0./s1
InChIKeySBTRUEBTTQGZRN-NCZPNDKXSA-N
XLogP0.34
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 50.34
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-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 with MolForge

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Related Compounds

[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
CID 11090926
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
methyl benzoate;hydrate
CID 141218240
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
CID 70020199
ethane;methoxymethane;methyl benzoate
CID 90999424
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509808
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O.COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SBTRUEBTTQGZRN-NCZPNDKXSA-N. The full InChI is InChI=1S/C15H15FO5.C8H11FO4/c1-20-14(19)15(16)11-9(17)7-10(12(11)15)21-13(18)8-5-3-2-4-6-8;1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h2-6,9-12,17H,7H2,1H3;3-6,10-11H,2H2,1H3/t9-,10+,11+,12-,15+;3-,4+,5+,6-,8?/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 484.45 g/mol, XLogP of 0.34, 4 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-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 is sourced from PubChem (CID 160790523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).