methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate

C9H13FO4 — CID 141117145

IUPACmethyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@H]1[C@H](O)C[C@H]2C(O)[C@@]21F
InChIInChI=1S/C9H13FO4/c1-14-7(12)3-4-6(11)2-5-8(13)9(4,5)10/h4-6,8,11,13H,2-3H2,1H3/t4-,5-,6+,8?,9-/m0/s1
InChIKeyVYSQEMVBKBHROQ-XGPDQBJISA-N
MW204.20 g/mol
LogP-0.37
Rot. Bonds2

About methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate

methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate (PubChem CID 141117145) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate
PubChem CID141117145
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Namemethyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@H]1[C@H](O)C[C@H]2C(O)[C@@]21F
InChIInChI=1S/C9H13FO4/c1-14-7(12)3-4-6(11)2-5-8(13)9(4,5)10/h4-6,8,11,13H,2-3H2,1H3/t4-,5-,6+,8?,9-/m0/s1
InChIKeyVYSQEMVBKBHROQ-XGPDQBJISA-N
XLogP-0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate?
The IUPAC name of methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate (CID 141117145) is methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate is COC(=O)C[C@H]1[C@H](O)C[C@H]2C(O)[C@@]21F.
What is the InChIKey of methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate?
The InChIKey is VYSQEMVBKBHROQ-XGPDQBJISA-N. The full InChI is InChI=1S/C9H13FO4/c1-14-7(12)3-4-6(11)2-5-8(13)9(4,5)10/h4-6,8,11,13H,2-3H2,1H3/t4-,5-,6+,8?,9-/m0/s1.
What are the key properties of methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate?
methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate has a molecular weight of 204.20 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate is sourced from PubChem (CID 141117145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).