(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one

C22H28O4 — CID 126682628

IUPAC(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC=CC[C@@H]1C[C@@]2(C(C)Cc3ccc(OC)c(OC)c3)OCCC2=CC1=O
InChIInChI=1S/C22H28O4/c1-5-6-17-14-22(18(9-10-26-22)13-19(17)23)15(2)11-16-7-8-20(24-3)21(12-16)25-4/h5,7-8,12-13,15,17H,1,6,9-11,14H2,2-4H3/t15?,17-,22+/m1/s1
InChIKeyADWSJNUETZGUNT-NXZOTENYSA-N
MW356.46 g/mol
LogP4.13
Rot. Bonds7

About (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one

(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one (PubChem CID 126682628) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
PubChem CID126682628
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC=CC[C@@H]1C[C@@]2(C(C)Cc3ccc(OC)c(OC)c3)OCCC2=CC1=O
InChIInChI=1S/C22H28O4/c1-5-6-17-14-22(18(9-10-26-22)13-19(17)23)15(2)11-16-7-8-20(24-3)21(12-16)25-4/h5,7-8,12-13,15,17H,1,6,9-11,14H2,2-4H3/t15?,17-,22+/m1/s1
InChIKeyADWSJNUETZGUNT-NXZOTENYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.13
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

(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-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545512
(6R,7aS)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545519
(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)-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)-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
(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
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
[4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate
CID 126509696

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (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) is (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one is C=CC[C@@H]1C[C@@]2(C(C)Cc3ccc(OC)c(OC)c3)OCCC2=CC1=O.
What is the InChIKey of (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The InChIKey is ADWSJNUETZGUNT-NXZOTENYSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-6-17-14-22(18(9-10-26-22)13-19(17)23)15(2)11-16-7-8-20(24-3)21(12-16)25-4/h5,7-8,12-13,15,17H,1,6,9-11,14H2,2-4H3/t15?,17-,22+/m1/s1.
What are the key properties of (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one has a molecular weight of 356.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 126682628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).