(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol

C9H13FO2 — CID 58231573

IUPAC(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
SMILESCC1=CC[C@@]2(O)[C@@H]1O[C@@H](C)[C@H]2F
InChIInChI=1S/C9H13FO2/c1-5-3-4-9(11)7(10)6(2)12-8(5)9/h3,6-8,11H,4H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyAUSFXJSWDSOJRF-KDXUFGMBSA-N
MW172.20 g/mol
LogP1.19
Rot. Bonds

About (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol

(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol (PubChem CID 58231573) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol.

Molecular Properties

Compound Name(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
PubChem CID58231573
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
SMILESCC1=CC[C@@]2(O)[C@@H]1O[C@@H](C)[C@H]2F
InChIInChI=1S/C9H13FO2/c1-5-3-4-9(11)7(10)6(2)12-8(5)9/h3,6-8,11H,4H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyAUSFXJSWDSOJRF-KDXUFGMBSA-N
XLogP1.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The IUPAC name of (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol (CID 58231573) is (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol.
What is the SMILES notation for (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The canonical SMILES for (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol is CC1=CC[C@@]2(O)[C@@H]1O[C@@H](C)[C@H]2F.
What is the InChIKey of (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The InChIKey is AUSFXJSWDSOJRF-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H13FO2/c1-5-3-4-9(11)7(10)6(2)12-8(5)9/h3,6-8,11H,4H2,1-2H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol has a molecular weight of 172.20 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol is sourced from PubChem (CID 58231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).