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

C17H18F2O3 — CID 126545338

IUPAC(7aR)-7a-[(2S)-1-(2,5-difluoro-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)cc1F
InChIInChI=1S/C17H18F2O3/c1-10-5-15(19)12(7-14(10)18)6-11(2)17-4-3-13(20)8-16(17)21-9-22-17/h5,7-8,11H,3-4,6,9H2,1-2H3/t11-,17+/m0/s1
InChIKeySIOHRIOYYHITQG-APPDUMDISA-N
MW308.32 g/mol
LogP3.44
Rot. Bonds3

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

(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126545338) has the molecular formula C17H18F2O3 and a molecular weight of 308.32 g/mol. Its IUPAC name is (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126545338
Molecular FormulaC17H18F2O3
Molecular Weight308.32 g/mol
Exact Mass308.12
IUPAC Name(7aR)-7a-[(2S)-1-(2,5-difluoro-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)cc1F
InChIInChI=1S/C17H18F2O3/c1-10-5-15(19)12(7-14(10)18)6-11(2)17-4-3-13(20)8-16(17)21-9-22-17/h5,7-8,11H,3-4,6,9H2,1-2H3/t11-,17+/m0/s1
InChIKeySIOHRIOYYHITQG-APPDUMDISA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (CID 126545338) is (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (7aR)-7a-[(2S)-1-(2,5-difluoro-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)cc1F.
What is the InChIKey of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is SIOHRIOYYHITQG-APPDUMDISA-N. The full InChI is InChI=1S/C17H18F2O3/c1-10-5-15(19)12(7-14(10)18)6-11(2)17-4-3-13(20)8-16(17)21-9-22-17/h5,7-8,11H,3-4,6,9H2,1-2H3/t11-,17+/m0/s1.
What are the key properties of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 308.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126545338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).