4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole

C21H22O6 — CID 101288382

IUPAC4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
SMILESC=CCOc1cc2c(cc1OC)[C@H](C)[C@H](c1cc(OC)c3c(c1)OCO3)O2
InChIInChI=1S/C21H22O6/c1-5-6-24-17-10-15-14(9-16(17)22-3)12(2)20(27-15)13-7-18(23-4)21-19(8-13)25-11-26-21/h5,7-10,12,20H,1,6,11H2,2-4H3/t12-,20+/m0/s1
InChIKeyYMSMXICTYNQJKX-FKIZINRSSA-N
MW370.40 g/mol
LogP4.23
Rot. Bonds6

About 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole

4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole (PubChem CID 101288382) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
PubChem CID101288382
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
SMILESC=CCOc1cc2c(cc1OC)[C@H](C)[C@H](c1cc(OC)c3c(c1)OCO3)O2
InChIInChI=1S/C21H22O6/c1-5-6-24-17-10-15-14(9-16(17)22-3)12(2)20(27-15)13-7-18(23-4)21-19(8-13)25-11-26-21/h5,7-10,12,20H,1,6,11H2,2-4H3/t12-,20+/m0/s1
InChIKeyYMSMXICTYNQJKX-FKIZINRSSA-N
XLogP4.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole
CID 162908099
(E)-3-[7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol
CID 14018337
(2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 44576117
6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 162853505
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 162969275
(2R,3S)-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-ol
CID 163037517
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole?
The IUPAC name of 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole (CID 101288382) is 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole?
The canonical SMILES for 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole is C=CCOc1cc2c(cc1OC)[C@H](C)[C@H](c1cc(OC)c3c(c1)OCO3)O2.
What is the InChIKey of 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole?
The InChIKey is YMSMXICTYNQJKX-FKIZINRSSA-N. The full InChI is InChI=1S/C21H22O6/c1-5-6-24-17-10-15-14(9-16(17)22-3)12(2)20(27-15)13-7-18(23-4)21-19(8-13)25-11-26-21/h5,7-10,12,20H,1,6,11H2,2-4H3/t12-,20+/m0/s1.
What are the key properties of 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole?
4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole has a molecular weight of 370.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 101288382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).