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

C22H28O5 — CID 126509412

IUPAC(6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(CC)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O
InChIInChI=1S/C22H28O5/c1-5-7-16-13-22(21(12-18(16)23)26-14-27-22)17(6-2)10-15-8-9-19(24-3)20(11-15)25-4/h5,8-9,11-12,16-17H,1,6-7,10,13-14H2,2-4H3/t16-,17?,22+/m0/s1
InChIKeyIHGQKLLXENXXED-LWCIBLMUSA-N
MW372.46 g/mol
LogP4.06
Rot. Bonds8

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

(6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509412) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509412
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(CC)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O
InChIInChI=1S/C22H28O5/c1-5-7-16-13-22(21(12-18(16)23)26-14-27-22)17(6-2)10-15-8-9-19(24-3)20(11-15)25-4/h5,8-9,11-12,16-17H,1,6-7,10,13-14H2,2-4H3/t16-,17?,22+/m0/s1
InChIKeyIHGQKLLXENXXED-LWCIBLMUSA-N
XLogP4.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508722
[5-[2-[(3aR,5S)-6-oxo-5-propyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
CID 126692791
(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-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545512
(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
(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509841
(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509462
(6S,7aR)-7a-[(2R)-1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509461
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509412) is (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2(C(CC)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is IHGQKLLXENXXED-LWCIBLMUSA-N. The full InChI is InChI=1S/C22H28O5/c1-5-7-16-13-22(21(12-18(16)23)26-14-27-22)17(6-2)10-15-8-9-19(24-3)20(11-15)25-4/h5,8-9,11-12,16-17H,1,6-7,10,13-14H2,2-4H3/t16-,17?,22+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 372.46 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).