(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine

C21H24O5 — CID 162788288

IUPAC(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESC=CCc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2
InChIInChI=1S/C21H24O5/c1-6-7-14-8-9-16-17(10-14)26-20(13(2)25-16)15-11-18(22-3)21(24-5)19(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m1/s1
InChIKeyWXMBHKUHLKFVCT-XCLFUZPHSA-N
MW356.42 g/mol
LogP4.34
Rot. Bonds6

About (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine

(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 162788288) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID162788288
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESC=CCc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2
InChIInChI=1S/C21H24O5/c1-6-7-14-8-9-16-17(10-14)26-20(13(2)25-16)15-11-18(22-3)21(24-5)19(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m1/s1
InChIKeyWXMBHKUHLKFVCT-XCLFUZPHSA-N
XLogP4.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.34
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

(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
CID 162989980
1,2-dimethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-5-prop-2-enylbenzene
CID 122178034
2-(chloromethyl)-5-prop-2-enyl-1,3-benzodioxole
CID 154260196
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
(2R,3R)-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 101248074
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862
1-bromo-2-methoxy-4-prop-2-enylbenzene
CID 70188146
CID 69284850
CID 69284850
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
2-methoxy-4-prop-2-enylphenol;hydroiodide
CID 172782314

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine (CID 162788288) is (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine is C=CCc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2.
What is the InChIKey of (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is WXMBHKUHLKFVCT-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H24O5/c1-6-7-14-8-9-16-17(10-14)26-20(13(2)25-16)15-11-18(22-3)21(24-5)19(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m1/s1.
What are the key properties of (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine?
(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 356.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 162788288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).