(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one

C17H19FO4 — CID 126545347

IUPAC(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1O
InChIInChI=1S/C17H19FO4/c1-10-5-14(18)12(7-15(10)20)6-11(2)17-4-3-13(19)8-16(17)21-9-22-17/h5,7-8,11,20H,3-4,6,9H2,1-2H3/t11-,17+/m0/s1
InChIKeyMPEBSQFQXLKBIF-APPDUMDISA-N
MW306.33 g/mol
LogP3.01
Rot. Bonds3

About (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one

(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126545347) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126545347
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1O
InChIInChI=1S/C17H19FO4/c1-10-5-14(18)12(7-15(10)20)6-11(2)17-4-3-13(19)8-16(17)21-9-22-17/h5,7-8,11,20H,3-4,6,9H2,1-2H3/t11-,17+/m0/s1
InChIKeyMPEBSQFQXLKBIF-APPDUMDISA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (CID 126545347) is (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is Cc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1O.
What is the InChIKey of (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is MPEBSQFQXLKBIF-APPDUMDISA-N. The full InChI is InChI=1S/C17H19FO4/c1-10-5-14(18)12(7-15(10)20)6-11(2)17-4-3-13(19)8-16(17)21-9-22-17/h5,7-8,11,20H,3-4,6,9H2,1-2H3/t11-,17+/m0/s1.
What are the key properties of (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 306.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126545347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).