(2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol

C8H13FO3 — CID 58231575

IUPAC(2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol
SMILESC[C@@H]1O[C@@H]2[C@H](O)CC[C@]2(O)[C@H]1F
InChIInChI=1S/C8H13FO3/c1-4-6(9)8(11)3-2-5(10)7(8)12-4/h4-7,10-11H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1
InChIKeyXPRGNDDDPJEKIM-YMVPXFTJSA-N
MW176.19 g/mol
LogP-0.00
Rot. Bonds

About (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol

(2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol (PubChem CID 58231575) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol.

Molecular Properties

Compound Name(2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol
PubChem CID58231575
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name(2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol
SMILESC[C@@H]1O[C@@H]2[C@H](O)CC[C@]2(O)[C@H]1F
InChIInChI=1S/C8H13FO3/c1-4-6(9)8(11)3-2-5(10)7(8)12-4/h4-7,10-11H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1
InChIKeyXPRGNDDDPJEKIM-YMVPXFTJSA-N
XLogP-0.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol?
The IUPAC name of (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol (CID 58231575) is (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol.
What is the SMILES notation for (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol?
The canonical SMILES for (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol is C[C@@H]1O[C@@H]2[C@H](O)CC[C@]2(O)[C@H]1F.
What is the InChIKey of (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol?
The InChIKey is XPRGNDDDPJEKIM-YMVPXFTJSA-N. The full InChI is InChI=1S/C8H13FO3/c1-4-6(9)8(11)3-2-5(10)7(8)12-4/h4-7,10-11H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1.
What are the key properties of (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol?
(2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol has a molecular weight of 176.19 g/mol, XLogP of -0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,6R,6aR)-3-fluoro-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol is sourced from PubChem (CID 58231575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).