[(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol

C9H15FO — CID 170679550

IUPAC[(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol
SMILESOC[C@@]12CCCC1C[C@H](F)C2
InChIInChI=1S/C9H15FO/c10-8-4-7-2-1-3-9(7,5-8)6-11/h7-8,11H,1-6H2/t7?,8-,9-/m0/s1
InChIKeyRJUGMTRHIIGBEK-NPPUSCPJSA-N
MW158.22 g/mol
LogP1.90
Rot. Bonds1

About [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol

[(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol (PubChem CID 170679550) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol.

Molecular Properties

Compound Name[(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol
PubChem CID170679550
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name[(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol
SMILESOC[C@@]12CCCC1C[C@H](F)C2
InChIInChI=1S/C9H15FO/c10-8-4-7-2-1-3-9(7,5-8)6-11/h7-8,11H,1-6H2/t7?,8-,9-/m0/s1
InChIKeyRJUGMTRHIIGBEK-NPPUSCPJSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol?
The IUPAC name of [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol (CID 170679550) is [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol.
What is the SMILES notation for [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol?
The canonical SMILES for [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol is OC[C@@]12CCCC1C[C@H](F)C2.
What is the InChIKey of [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol?
The InChIKey is RJUGMTRHIIGBEK-NPPUSCPJSA-N. The full InChI is InChI=1S/C9H15FO/c10-8-4-7-2-1-3-9(7,5-8)6-11/h7-8,11H,1-6H2/t7?,8-,9-/m0/s1.
What are the key properties of [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol?
[(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol has a molecular weight of 158.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR)-2-fluoro-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanol is sourced from PubChem (CID 170679550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).