(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C20H25FO4 — CID 54432215

IUPAC(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESC=CC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1F
InChIInChI=1S/C20H25FO4/c1-2-8-16-17(22-13-14-9-4-5-10-15(14)21)18-19(23-16)25-20(24-18)11-6-3-7-12-20/h2,4-5,9-10,16-19H,1,3,6-8,11-13H2/t16-,17+,18-,19-/m1/s1
InChIKeyWIGJLICRIXCXER-FCGDIQPGSA-N
MW348.41 g/mol
LogP4.09
Rot. Bonds5

About (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 54432215) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID54432215
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESC=CC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1F
InChIInChI=1S/C20H25FO4/c1-2-8-16-17(22-13-14-9-4-5-10-15(14)21)18-19(23-16)25-20(24-18)11-6-3-7-12-20/h2,4-5,9-10,16-19H,1,3,6-8,11-13H2/t16-,17+,18-,19-/m1/s1
InChIKeyWIGJLICRIXCXER-FCGDIQPGSA-N
XLogP4.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 54432215) is (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is C=CC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1F.
What is the InChIKey of (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is WIGJLICRIXCXER-FCGDIQPGSA-N. The full InChI is InChI=1S/C20H25FO4/c1-2-8-16-17(22-13-14-9-4-5-10-15(14)21)18-19(23-16)25-20(24-18)11-6-3-7-12-20/h2,4-5,9-10,16-19H,1,3,6-8,11-13H2/t16-,17+,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 348.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 54432215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).