prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

C28H29FO6 — CID 126545411

IUPACprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(OCc4ccccc4)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C28H29FO6/c1-4-10-32-27(31)22-15-28(26(14-24(22)30)34-17-35-28)19(3)12-21-13-25(18(2)11-23(21)29)33-16-20-8-6-5-7-9-20/h4-9,11,13-14,19,22H,1,10,12,15-17H2,2-3H3/t19-,22+,28+/m0/s1
InChIKeyYIVYKBJFFYVXCJ-NSLQWWKHSA-N
MW480.53 g/mol
LogP4.84
Rot. Bonds9

About prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate (PubChem CID 126545411) has the molecular formula C28H29FO6 and a molecular weight of 480.53 g/mol. Its IUPAC name is prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
PubChem CID126545411
Molecular FormulaC28H29FO6
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Nameprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(OCc4ccccc4)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C28H29FO6/c1-4-10-32-27(31)22-15-28(26(14-24(22)30)34-17-35-28)19(3)12-21-13-25(18(2)11-23(21)29)33-16-20-8-6-5-7-9-20/h4-9,11,13-14,19,22H,1,10,12,15-17H2,2-3H3/t19-,22+,28+/m0/s1
InChIKeyYIVYKBJFFYVXCJ-NSLQWWKHSA-N
XLogP4.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
CID 126545412
prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
CID 126546858
prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate
CID 126547023
(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 145274162
4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane
CID 145274117
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
8-[1-(2,5-difluoro-4-phenylmethoxyphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 126546861
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126547034
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
1-[2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-4-methyl-5-phenylmethoxyphenyl]cyclopropan-1-ol
CID 170744433
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate (CID 126545411) is prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate is C=CCOC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(OCc4ccccc4)c(C)cc3F)OCOC2=CC1=O.
What is the InChIKey of prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YIVYKBJFFYVXCJ-NSLQWWKHSA-N. The full InChI is InChI=1S/C28H29FO6/c1-4-10-32-27(31)22-15-28(26(14-24(22)30)34-17-35-28)19(3)12-21-13-25(18(2)11-23(21)29)33-16-20-8-6-5-7-9-20/h4-9,11,13-14,19,22H,1,10,12,15-17H2,2-3H3/t19-,22+,28+/m0/s1.
What are the key properties of prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aR,5R)-3a-[(2S)-1-(2-fluoro-4-methyl-5-phenylmethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126545411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).