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

C21H24O5 — CID 162989980

IUPAC(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
SMILESC=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](C)O2
InChIInChI=1S/C21H24O5/c1-6-7-14-10-18(24-5)21-19(11-14)26-20(13(2)25-21)15-8-9-16(22-3)17(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m0/s1
InChIKeyRARCBAGYWDDYQK-RNODOKPDSA-N
MW356.42 g/mol
LogP4.34
Rot. Bonds6

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

(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 162989980) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
PubChem CID162989980
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
SMILESC=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](C)O2
InChIInChI=1S/C21H24O5/c1-6-7-14-10-18(24-5)21-19(11-14)26-20(13(2)25-21)15-8-9-16(22-3)17(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m0/s1
InChIKeyRARCBAGYWDDYQK-RNODOKPDSA-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,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine
CID 162788288
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
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-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 10358378
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-(3,4-dimethoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 102353918
(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
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
1,2-dimethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-5-prop-2-enylbenzene
CID 122178034
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 71763018

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine (CID 162989980) is (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine is C=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](C)O2.
What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RARCBAGYWDDYQK-RNODOKPDSA-N. The full InChI is InChI=1S/C21H24O5/c1-6-7-14-10-18(24-5)21-19(11-14)26-20(13(2)25-21)15-8-9-16(22-3)17(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine?
(2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-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 (2S,3S)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 162989980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).