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

C21H25FO4 — CID 126509368

IUPAC(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-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(C)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H25FO4/c1-5-6-15-11-21(20(10-18(15)23)25-12-26-21)14(3)8-16-7-13(2)19(24-4)9-17(16)22/h5,7,9-10,14-15H,1,6,8,11-12H2,2-4H3/t14-,15-,21+/m0/s1
InChIKeyDSKLCPXAIVKZFN-VFCRVFHLSA-N
MW360.43 g/mol
LogP4.11
Rot. Bonds6

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

(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509368) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-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-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509368
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-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(C)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H25FO4/c1-5-6-15-11-21(20(10-18(15)23)25-12-26-21)14(3)8-16-7-13(2)19(24-4)9-17(16)22/h5,7,9-10,14-15H,1,6,8,11-12H2,2-4H3/t14-,15-,21+/m0/s1
InChIKeyDSKLCPXAIVKZFN-VFCRVFHLSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
CID 71454053
(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
CID 71461204
(6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508098
(6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508427
Bifidenone
CID 126508539
5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile
CID 126508562
[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
CID 126508808
(6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508809
(6S,7aR)-7a-[(2R)-1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508929
(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508940
(6S,7aR)-7a-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508977
(6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508997

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-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-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509368) is (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-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-fluoro-4-methoxy-5-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-fluoro-4-methoxy-5-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(C)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is DSKLCPXAIVKZFN-VFCRVFHLSA-N. The full InChI is InChI=1S/C21H25FO4/c1-5-6-15-11-21(20(10-18(15)23)25-12-26-21)14(3)8-16-7-13(2)19(24-4)9-17(16)22/h5,7,9-10,14-15H,1,6,8,11-12H2,2-4H3/t14-,15-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 360.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).