(4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol

C10H17FO2 — CID 59878815

IUPAC(4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
SMILESCC[C@@H]1[C@H]2CCC(O)O[C@H]2C[C@@H]1F
InChIInChI=1S/C10H17FO2/c1-2-6-7-3-4-10(12)13-9(7)5-8(6)11/h6-10,12H,2-5H2,1H3/t6-,7-,8+,9+,10?/m1/s1
InChIKeyHDLRMMAKIORVCE-NTUKYRGVSA-N
MW188.24 g/mol
LogP1.87
Rot. Bonds1

About (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol

(4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol (PubChem CID 59878815) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol.

Molecular Properties

Compound Name(4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
PubChem CID59878815
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Name(4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
SMILESCC[C@@H]1[C@H]2CCC(O)O[C@H]2C[C@@H]1F
InChIInChI=1S/C10H17FO2/c1-2-6-7-3-4-10(12)13-9(7)5-8(6)11/h6-10,12H,2-5H2,1H3/t6-,7-,8+,9+,10?/m1/s1
InChIKeyHDLRMMAKIORVCE-NTUKYRGVSA-N
XLogP1.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?
The IUPAC name of (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol (CID 59878815) is (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol.
What is the SMILES notation for (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?
The canonical SMILES for (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol is CC[C@@H]1[C@H]2CCC(O)O[C@H]2C[C@@H]1F.
What is the InChIKey of (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?
The InChIKey is HDLRMMAKIORVCE-NTUKYRGVSA-N. The full InChI is InChI=1S/C10H17FO2/c1-2-6-7-3-4-10(12)13-9(7)5-8(6)11/h6-10,12H,2-5H2,1H3/t6-,7-,8+,9+,10?/m1/s1.
What are the key properties of (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?
(4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol has a molecular weight of 188.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6S,7aS)-5-ethyl-6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol is sourced from PubChem (CID 59878815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).