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

C20H22F2O3 — CID 126545340

IUPAC(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C20H22F2O3/c1-4-5-14-10-20(19(9-18(14)23)24-11-25-20)13(3)7-15-8-16(21)12(2)6-17(15)22/h4,6,8-9,13-14H,1,5,7,10-11H2,2-3H3/t13-,14-,20+/m0/s1
InChIKeyDCGVWCDYCQWHEJ-PJSUUKDQSA-N
MW348.39 g/mol
LogP4.24
Rot. Bonds5

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

(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126545340) has the molecular formula C20H22F2O3 and a molecular weight of 348.39 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126545340
Molecular FormulaC20H22F2O3
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C20H22F2O3/c1-4-5-14-10-20(19(9-18(14)23)24-11-25-20)13(3)7-15-8-16(21)12(2)6-17(15)22/h4,6,8-9,13-14H,1,5,7,10-11H2,2-3H3/t13-,14-,20+/m0/s1
InChIKeyDCGVWCDYCQWHEJ-PJSUUKDQSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
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 (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126545340) is (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is DCGVWCDYCQWHEJ-PJSUUKDQSA-N. The full InChI is InChI=1S/C20H22F2O3/c1-4-5-14-10-20(19(9-18(14)23)24-11-25-20)13(3)7-15-8-16(21)12(2)6-17(15)22/h4,6,8-9,13-14H,1,5,7,10-11H2,2-3H3/t13-,14-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 348.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126545340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).