(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran

C21H24O4 — CID 163025828

IUPAC(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
SMILESC=CCc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m1/s1
InChIKeyNOCFZVAZFGCLEH-XCLFUZPHSA-N
MW340.42 g/mol
LogP4.68
Rot. Bonds6

About (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran

(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran (PubChem CID 163025828) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
PubChem CID163025828
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
SMILESC=CCc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m1/s1
InChIKeyNOCFZVAZFGCLEH-XCLFUZPHSA-N
XLogP4.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.68
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

(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
CID 162989980
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 10520316
2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 5318746
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 71763018
(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate
CID 70553353
2-methoxy-4-[7-methoxy-5-(7-methoxy-3-methyl-5-propyl-2,3-dihydro-1-benzofuran-2-yl)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162462128
2-methoxy-4-[(2S,3R)-8-methoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-6-prop-2-enyl-3,4-dihydro-2H-chromen-2-yl]phenol
CID 25231265
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3,7-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 10544393
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
CID 70575298
ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
CID 176589640
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran (CID 163025828) is (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran is C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2.
What is the InChIKey of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran?
The InChIKey is NOCFZVAZFGCLEH-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m1/s1.
What are the key properties of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran?
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran has a molecular weight of 340.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 163025828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).