[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate

C22H28O6 — CID 126692791

IUPAC[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
SMILESCCC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(OC(C)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C22H28O6/c1-5-6-17-12-22(21(11-18(17)24)26-13-27-22)14(2)9-16-7-8-19(25-4)20(10-16)28-15(3)23/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3/t14?,17-,22+/m0/s1
InChIKeyCPBSJTXIAHHBDD-LYOOYEMJSA-N
MW388.46 g/mol
LogP3.82
Rot. Bonds7

About [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate

[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate (PubChem CID 126692791) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
PubChem CID126692791
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
SMILESCCC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(OC(C)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C22H28O6/c1-5-6-17-12-22(21(11-18(17)24)26-13-27-22)14(2)9-16-7-8-19(25-4)20(10-16)28-15(3)23/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3/t14?,17-,22+/m0/s1
InChIKeyCPBSJTXIAHHBDD-LYOOYEMJSA-N
XLogP3.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126546890
(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-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509412
(6S,7aR)-6-prop-2-enyl-7a-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126695399
(6S,7aR)-7a-[(2R)-1-(3,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 155534023
(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126682628
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
(6S,7aR)-7a-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545512
prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
CID 126546858
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545469
(6R,7aR)-6-ethylsulfanyl-7a-[(2S)-1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126546736

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate (CID 126692791) is [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate is CCC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(OC(C)=O)c3)OCOC2=CC1=O.
What is the InChIKey of [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
The InChIKey is CPBSJTXIAHHBDD-LYOOYEMJSA-N. The full InChI is InChI=1S/C22H28O6/c1-5-6-17-12-22(21(11-18(17)24)26-13-27-22)14(2)9-16-7-8-19(25-4)20(10-16)28-15(3)23/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3/t14?,17-,22+/m0/s1.
What are the key properties of [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate has a molecular weight of 388.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 126692791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).