6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole

C22H24O7 — CID 162908099

IUPAC6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole
SMILESC=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C
InChIInChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3/t12-,18+/m0/s1
InChIKeyAYTYMCIIRBKYNI-KPZWWZAWSA-N
MW400.43 g/mol
LogP4.24
Rot. Bonds7

About 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole

6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole (PubChem CID 162908099) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole
PubChem CID162908099
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole
SMILESC=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C
InChIInChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3/t12-,18+/m0/s1
InChIKeyAYTYMCIIRBKYNI-KPZWWZAWSA-N
XLogP4.24
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole with MolForge

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Related Compounds

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
(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
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
(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
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
(2R,3S)-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-ol
CID 163037517
2,3-dimethoxy-5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 10043816
5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
CID 42608126
[(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
CID 154723683

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole?
The IUPAC name of 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) is 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole.
What is the SMILES notation for 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole?
The canonical SMILES for 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole is C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C.
What is the InChIKey of 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole?
The InChIKey is AYTYMCIIRBKYNI-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3/t12-,18+/m0/s1.
What are the key properties of 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole?
6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole has a molecular weight of 400.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-5,7-dimethoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxy-1,3-benzodioxole is sourced from PubChem (CID 162908099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).