cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate

C10H17FO7 — CID 54062775

IUPACcis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(C)(C)[C@]1(O)[C@H](O)[C@@H](O)C(O)F
InChIInChI=1S/C10H17FO7/c1-8(2)9(16,5(13)4(12)6(11)14)10(8,17)7(15)18-3/h4-6,12-14,16-17H,1-3H3/t4-,5-,6?,9-,10+/m1/s1
InChIKeyMAWYNTXWINBYRA-AJSCWSMRSA-N
MW268.24 g/mol
LogP-2.33
Rot. Bonds4

About cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 54062775) has the molecular formula C10H17FO7 and a molecular weight of 268.24 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID54062775
Molecular FormulaC10H17FO7
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Namecis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(C)(C)[C@]1(O)[C@H](O)[C@@H](O)C(O)F
InChIInChI=1S/C10H17FO7/c1-8(2)9(16,5(13)4(12)6(11)14)10(8,17)7(15)18-3/h4-6,12-14,16-17H,1-3H3/t4-,5-,6?,9-,10+/m1/s1
InChIKeyMAWYNTXWINBYRA-AJSCWSMRSA-N
XLogP-2.33
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate (CID 54062775) is cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate is COC(=O)[C@]1(O)C(C)(C)[C@]1(O)[C@H](O)[C@@H](O)C(O)F.
What is the InChIKey of cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is MAWYNTXWINBYRA-AJSCWSMRSA-N. The full InChI is InChI=1S/C10H17FO7/c1-8(2)9(16,5(13)4(12)6(11)14)10(8,17)7(15)18-3/h4-6,12-14,16-17H,1-3H3/t4-,5-,6?,9-,10+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 268.24 g/mol, XLogP of -2.33, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54062775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).