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

C10H15FO2 — CID 166959717

IUPAC(1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILESCC1=C(F)O[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H15FO2/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5,7-8,10,12H,3-4H2,1-2H3/t5-,7+,8+,10+/m0/s1
InChIKeyFJOVULPDVGNJCE-LJHRJBCISA-N
MW186.23 g/mol
LogP2.20
Rot. Bonds

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

(1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (PubChem CID 166959717) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol.

Molecular Properties

Compound Name(1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
PubChem CID166959717
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILESCC1=C(F)O[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H15FO2/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5,7-8,10,12H,3-4H2,1-2H3/t5-,7+,8+,10+/m0/s1
InChIKeyFJOVULPDVGNJCE-LJHRJBCISA-N
XLogP2.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.20
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)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The IUPAC name of (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (CID 166959717) is (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol.
What is the SMILES notation for (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The canonical SMILES for (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol is CC1=C(F)O[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The InChIKey is FJOVULPDVGNJCE-LJHRJBCISA-N. The full InChI is InChI=1S/C10H15FO2/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5,7-8,10,12H,3-4H2,1-2H3/t5-,7+,8+,10+/m0/s1.
What are the key properties of (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
(1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol has a molecular weight of 186.23 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7S,7aR)-3-fluoro-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol is sourced from PubChem (CID 166959717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).