methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate

C22H25FO6 — CID 126508865

IUPACmethyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C(=O)OC)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C22H25FO6/c1-5-6-14-11-22(20(10-18(14)24)28-12-29-22)13(2)7-15-8-16(21(25)27-4)19(26-3)9-17(15)23/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13-,14-,22+/m0/s1
InChIKeySOQOLRVURICKMF-FBJOKTGGSA-N
MW404.43 g/mol
LogP3.59
Rot. Bonds7

About methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate

methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate (PubChem CID 126508865) has the molecular formula C22H25FO6 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate
PubChem CID126508865
Molecular FormulaC22H25FO6
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Namemethyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C(=O)OC)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C22H25FO6/c1-5-6-14-11-22(20(10-18(14)24)28-12-29-22)13(2)7-15-8-16(21(25)27-4)19(26-3)9-17(15)23/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13-,14-,22+/m0/s1
InChIKeySOQOLRVURICKMF-FBJOKTGGSA-N
XLogP3.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate with MolForge

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Related Compounds

(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
(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-[(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
(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509007
5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide
CID 126509248
(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509361
(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
5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide
CID 126509472
(6S,7aR)-7a-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509603
5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzonitrile
CID 126509605

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate (CID 126508865) is methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate is C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C(=O)OC)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate?
The InChIKey is SOQOLRVURICKMF-FBJOKTGGSA-N. The full InChI is InChI=1S/C22H25FO6/c1-5-6-14-11-22(20(10-18(14)24)28-12-29-22)13(2)7-15-8-16(21(25)27-4)19(26-3)9-17(15)23/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13-,14-,22+/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate?
methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate has a molecular weight of 404.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate is sourced from PubChem (CID 126508865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).