(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol

C11H17FO2 — CID 170152721

IUPAC(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILESCC[C@H]1CC[C@@H]2C(C)=C(F)O[C@@H](O)[C@H]12
InChIInChI=1S/C11H17FO2/c1-3-7-4-5-8-6(2)10(12)14-11(13)9(7)8/h7-9,11,13H,3-5H2,1-2H3/t7-,8+,9+,11+/m0/s1
InChIKeySHFHUBAZLGDLHF-YSSBGUOXSA-N
MW200.25 g/mol
LogP2.59
Rot. Bonds1

About (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol

(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (PubChem CID 170152721) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol.

Molecular Properties

Compound Name(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
PubChem CID170152721
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Name(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILESCC[C@H]1CC[C@@H]2C(C)=C(F)O[C@@H](O)[C@H]12
InChIInChI=1S/C11H17FO2/c1-3-7-4-5-8-6(2)10(12)14-11(13)9(7)8/h7-9,11,13H,3-5H2,1-2H3/t7-,8+,9+,11+/m0/s1
InChIKeySHFHUBAZLGDLHF-YSSBGUOXSA-N
XLogP2.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The IUPAC name of (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (CID 170152721) is (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol.
What is the SMILES notation for (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The canonical SMILES for (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol is CC[C@H]1CC[C@@H]2C(C)=C(F)O[C@@H](O)[C@H]12.
What is the InChIKey of (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The InChIKey is SHFHUBAZLGDLHF-YSSBGUOXSA-N. The full InChI is InChI=1S/C11H17FO2/c1-3-7-4-5-8-6(2)10(12)14-11(13)9(7)8/h7-9,11,13H,3-5H2,1-2H3/t7-,8+,9+,11+/m0/s1.
What are the key properties of (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol has a molecular weight of 200.25 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol is sourced from PubChem (CID 170152721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).