methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate

C10H15FO3 — CID 166484625

IUPACmethyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
SMILESCOC(=O)C1(F)CCC2CC(O)CC21
InChIInChI=1S/C10H15FO3/c1-14-9(13)10(11)3-2-6-4-7(12)5-8(6)10/h6-8,12H,2-5H2,1H3
InChIKeySSXXAOBPPOYASJ-UHFFFAOYSA-N
MW202.22 g/mol
LogP1.05
Rot. Bonds1

About methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate

methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate (PubChem CID 166484625) has the molecular formula C10H15FO3 and a molecular weight of 202.22 g/mol. Its IUPAC name is methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
PubChem CID166484625
Molecular FormulaC10H15FO3
Molecular Weight202.22 g/mol
Exact Mass202.10
IUPAC Namemethyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
SMILESCOC(=O)C1(F)CCC2CC(O)CC21
InChIInChI=1S/C10H15FO3/c1-14-9(13)10(11)3-2-6-4-7(12)5-8(6)10/h6-8,12H,2-5H2,1H3
InChIKeySSXXAOBPPOYASJ-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The IUPAC name of methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate (CID 166484625) is methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate is COC(=O)C1(F)CCC2CC(O)CC21.
What is the InChIKey of methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The InChIKey is SSXXAOBPPOYASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO3/c1-14-9(13)10(11)3-2-6-4-7(12)5-8(6)10/h6-8,12H,2-5H2,1H3.
What are the key properties of methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate has a molecular weight of 202.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate is sourced from PubChem (CID 166484625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).