(2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene

C11H13FO2 — CID 118422677

IUPAC(2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene
SMILESFC1=CC[C@H]2O[C@H](C3CO3)CCC2=C1
InChIInChI=1S/C11H13FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,5,9-11H,1,3-4,6H2/t9-,10+,11?/m1/s1
InChIKeySWIUDKKMWDCRJB-JKIOLJMWSA-N
MW196.22 g/mol
LogP2.12
Rot. Bonds1

About (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene

(2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene (PubChem CID 118422677) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene.

Molecular Properties

Compound Name(2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene
PubChem CID118422677
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name(2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene
SMILESFC1=CC[C@H]2O[C@H](C3CO3)CCC2=C1
InChIInChI=1S/C11H13FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,5,9-11H,1,3-4,6H2/t9-,10+,11?/m1/s1
InChIKeySWIUDKKMWDCRJB-JKIOLJMWSA-N
XLogP2.12
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene?
The IUPAC name of (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene (CID 118422677) is (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene.
What is the SMILES notation for (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene?
The canonical SMILES for (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene is FC1=CC[C@H]2O[C@H](C3CO3)CCC2=C1.
What is the InChIKey of (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene?
The InChIKey is SWIUDKKMWDCRJB-JKIOLJMWSA-N. The full InChI is InChI=1S/C11H13FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,5,9-11H,1,3-4,6H2/t9-,10+,11?/m1/s1.
What are the key properties of (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene?
(2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene has a molecular weight of 196.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aR)-6-fluoro-2-(oxiran-2-yl)-3,4,8,8a-tetrahydro-2H-chromene is sourced from PubChem (CID 118422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).