(3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene

C10H17FO2 — CID 58349936

IUPAC(3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene
SMILESCOC[C@H]1C=C[C@@H](C)[C@H](F)[C@@H]1OC
InChIInChI=1S/C10H17FO2/c1-7-4-5-8(6-12-2)10(13-3)9(7)11/h4-5,7-10H,6H2,1-3H3/t7-,8-,9+,10-/m1/s1
InChIKeyFMSRTRKPHDWEHR-DOLQZWNJSA-N
MW188.24 g/mol
LogP1.81
Rot. Bonds3

About (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene

(3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene (PubChem CID 58349936) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene.

Molecular Properties

Compound Name(3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene
PubChem CID58349936
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Name(3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene
SMILESCOC[C@H]1C=C[C@@H](C)[C@H](F)[C@@H]1OC
InChIInChI=1S/C10H17FO2/c1-7-4-5-8(6-12-2)10(13-3)9(7)11/h4-5,7-10H,6H2,1-3H3/t7-,8-,9+,10-/m1/s1
InChIKeyFMSRTRKPHDWEHR-DOLQZWNJSA-N
XLogP1.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene?
The IUPAC name of (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene (CID 58349936) is (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene.
What is the SMILES notation for (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene?
The canonical SMILES for (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene is COC[C@H]1C=C[C@@H](C)[C@H](F)[C@@H]1OC.
What is the InChIKey of (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene?
The InChIKey is FMSRTRKPHDWEHR-DOLQZWNJSA-N. The full InChI is InChI=1S/C10H17FO2/c1-7-4-5-8(6-12-2)10(13-3)9(7)11/h4-5,7-10H,6H2,1-3H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene?
(3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene has a molecular weight of 188.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-5-fluoro-4-methoxy-3-(methoxymethyl)-6-methylcyclohexene is sourced from PubChem (CID 58349936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).