1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate

C24H30O7 — CID 102239567

IUPAC1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
SMILESCCC(OC(C)=O)c1cc2c(cc1OCOC)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C24H30O7/c1-7-19(30-15(3)25)18-11-17-14(2)24(31-22(17)12-21(18)29-13-26-4)16-8-9-20(27-5)23(10-16)28-6/h8-12,14,19,24H,7,13H2,1-6H3/t14-,19?,24-/m0/s1
InChIKeyQYEZTVHHWZPWQS-LEJHENFRSA-N
MW430.50 g/mol
LogP4.94
Rot. Bonds9

About 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate

1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate (PubChem CID 102239567) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate.

Molecular Properties

Compound Name1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
PubChem CID102239567
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
SMILESCCC(OC(C)=O)c1cc2c(cc1OCOC)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C24H30O7/c1-7-19(30-15(3)25)18-11-17-14(2)24(31-22(17)12-21(18)29-13-26-4)16-8-9-20(27-5)23(10-16)28-6/h8-12,14,19,24H,7,13H2,1-6H3/t14-,19?,24-/m0/s1
InChIKeyQYEZTVHHWZPWQS-LEJHENFRSA-N
XLogP4.94
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
CID 11316572
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 10358378
2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 139665930
2-(3,4-dimethoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 102353918
(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate
CID 70553353
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 14539344
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
(2S,3S)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 5314855
(2S,3S,4S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,4-diol
CID 14991958
(2R)-2-hydroxy-1-[3-methoxy-4-(methoxymethoxy)phenyl]propan-1-one
CID 102213329
2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
CID 70575298
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
The IUPAC name of 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate (CID 102239567) is 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate.
What is the SMILES notation for 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
The canonical SMILES for 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate is CCC(OC(C)=O)c1cc2c(cc1OCOC)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C.
What is the InChIKey of 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
The InChIKey is QYEZTVHHWZPWQS-LEJHENFRSA-N. The full InChI is InChI=1S/C24H30O7/c1-7-19(30-15(3)25)18-11-17-14(2)24(31-22(17)12-21(18)29-13-26-4)16-8-9-20(27-5)23(10-16)28-6/h8-12,14,19,24H,7,13H2,1-6H3/t14-,19?,24-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate has a molecular weight of 430.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate is sourced from PubChem (CID 102239567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).