(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol

C17H21FO3 — CID 73356908

IUPAC(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
SMILESCC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(F)cc3)OC2(C)C)[C@@H]1O
InChIInChI=1S/C17H21FO3/c1-10-4-9-13-15(14(10)19)20-16(21-17(13,2)3)11-5-7-12(18)8-6-11/h4-8,13-16,19H,9H2,1-3H3/t13-,14-,15-,16+/m1/s1
InChIKeyYJRQZUHDLTUHHJ-FPCVCCKLSA-N
MW292.35 g/mol
LogP3.35
Rot. Bonds1

About (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol

(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol (PubChem CID 73356908) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol.

Molecular Properties

Compound Name(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
PubChem CID73356908
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
SMILESCC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(F)cc3)OC2(C)C)[C@@H]1O
InChIInChI=1S/C17H21FO3/c1-10-4-9-13-15(14(10)19)20-16(21-17(13,2)3)11-5-7-12(18)8-6-11/h4-8,13-16,19H,9H2,1-3H3/t13-,14-,15-,16+/m1/s1
InChIKeyYJRQZUHDLTUHHJ-FPCVCCKLSA-N
XLogP3.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
The IUPAC name of (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol (CID 73356908) is (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol.
What is the SMILES notation for (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
The canonical SMILES for (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol is CC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(F)cc3)OC2(C)C)[C@@H]1O.
What is the InChIKey of (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
The InChIKey is YJRQZUHDLTUHHJ-FPCVCCKLSA-N. The full InChI is InChI=1S/C17H21FO3/c1-10-4-9-13-15(14(10)19)20-16(21-17(13,2)3)11-5-7-12(18)8-6-11/h4-8,13-16,19H,9H2,1-3H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol has a molecular weight of 292.35 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol is sourced from PubChem (CID 73356908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).